cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone

C83H130N16O7 — CID 162215895

IUPACcyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCOC)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H45N5O2.C28H44N6O2.C26H41N5O3/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-3-4-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-5-7-23(35)8-6-22)20-11-15-33(16-12-20)27(36)21-9-13-29-14-10-21;1-4-5-18(2)28-26-27-16-22-23(19-10-13-30(14-11-19)24(33)12-15-34-3)17-31(25(22)29-26)20-6-8-21(32)9-7-20/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);17-23,29,35H,3-16H2,1-2H3,(H,30,31,32);16-21,32H,4-15H2,1-3H3,(H,27,28,29)/t20-,23?,24?;19-,22?,23?;18-,20?,21?/m000/s1
InChIKeyZTLPXXRHVXEOAX-BKISQDDVSA-N
MW1464.06 g/mol
LogP14.26
Rot. Bonds23

About cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone

cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone (PubChem CID 162215895) has the molecular formula C83H130N16O7 and a molecular weight of 1464.06 g/mol. Its IUPAC name is cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone.

Molecular Properties

Compound Namecyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone
PubChem CID162215895
Molecular FormulaC83H130N16O7
Molecular Weight1464.06 g/mol
Exact Mass1463.03
IUPAC Namecyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCOC)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H45N5O2.C28H44N6O2.C26H41N5O3/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-3-4-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-5-7-23(35)8-6-22)20-11-15-33(16-12-20)27(36)21-9-13-29-14-10-21;1-4-5-18(2)28-26-27-16-22-23(19-10-13-30(14-11-19)24(33)12-15-34-3)17-31(25(22)29-26)20-6-8-21(32)9-7-20/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);17-23,29,35H,3-16H2,1-2H3,(H,30,31,32);16-21,32H,4-15H2,1-3H3,(H,27,28,29)/t20-,23?,24?;19-,22?,23?;18-,20?,21?/m000/s1
InChIKeyZTLPXXRHVXEOAX-BKISQDDVSA-N
XLogP14.26
TPSA271.10 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001464.06
LogP ≤ 514.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US11001586, Example 22
CID 146402922
US11001586, Example 11
CID 146402932
US11001586, Example 10
CID 146402943
US11001586, Example 26
CID 146403021
US11001586, Example 36
CID 146402992
US11001586, Example 17
CID 146402889
US11001586, Example 18
CID 146402935
US11001586, Example 9
CID 146402965
US11001586, Example 23
CID 146403011
US11001586, Example 25
CID 146403046
US11001586, Example 21
CID 146403048
US11001586, Example 24
CID 146403051

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone?
The IUPAC name of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone (CID 162215895) is cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone.
What is the SMILES notation for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone?
The canonical SMILES for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCCCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)C4CCNCC4)CC3)cn(C3CCC(O)CC3)c2n1.CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)CCOC)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone?
The InChIKey is ZTLPXXRHVXEOAX-BKISQDDVSA-N. The full InChI is InChI=1S/C29H45N5O2.C28H44N6O2.C26H41N5O3/c1-3-7-20(2)31-29-30-18-25-26(19-34(27(25)32-29)23-10-12-24(35)13-11-23)21-14-16-33(17-15-21)28(36)22-8-5-4-6-9-22;1-3-4-19(2)31-28-30-17-24-25(18-34(26(24)32-28)22-5-7-23(35)8-6-22)20-11-15-33(16-12-20)27(36)21-9-13-29-14-10-21;1-4-5-18(2)28-26-27-16-22-23(19-10-13-30(14-11-19)24(33)12-15-34-3)17-31(25(22)29-26)20-6-8-21(32)9-7-20/h18-24,35H,3-17H2,1-2H3,(H,30,31,32);17-23,29,35H,3-16H2,1-2H3,(H,30,31,32);16-21,32H,4-15H2,1-3H3,(H,27,28,29)/t20-,23?,24?;19-,22?,23?;18-,20?,21?/m000/s1.
What are the key properties of cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone?
cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone has a molecular weight of 1464.06 g/mol, XLogP of 14.26, 23 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]methanone;1-[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-3-methoxypropan-1-one;[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-piperidin-4-ylmethanone is sourced from PubChem (CID 162215895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).