[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone

C26H37N7O2 — CID 146402937

IUPAC[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncc[nH]4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H37N7O2/c1-3-4-17(2)30-26-29-15-21-22(16-33(24(21)31-26)19-5-7-20(34)8-6-19)18-9-13-32(14-10-18)25(35)23-27-11-12-28-23/h11-12,15-20,34H,3-10,13-14H2,1-2H3,(H,27,28)(H,29,30,31)/t17-,19?,20?/m0/s1
InChIKeyNWCJTDCBRZFPDN-KKXNLOMOSA-N
MW479.63 g/mol
LogP4.25
Rot. Bonds7

About [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone

[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone (PubChem CID 146402937) has the molecular formula C26H37N7O2 and a molecular weight of 479.63 g/mol. Its IUPAC name is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone.

Molecular Properties

Compound Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone
PubChem CID146402937
Molecular FormulaC26H37N7O2
Molecular Weight479.63 g/mol
Exact Mass479.30
IUPAC Name[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncc[nH]4)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H37N7O2/c1-3-4-17(2)30-26-29-15-21-22(16-33(24(21)31-26)19-5-7-20(34)8-6-19)18-9-13-32(14-10-18)25(35)23-27-11-12-28-23/h11-12,15-20,34H,3-10,13-14H2,1-2H3,(H,27,28)(H,29,30,31)/t17-,19?,20?/m0/s1
InChIKeyNWCJTDCBRZFPDN-KKXNLOMOSA-N
XLogP4.25
TPSA111.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone?
The IUPAC name of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone (CID 146402937) is [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone.
What is the SMILES notation for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone?
The canonical SMILES for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone is CCC[C@H](C)Nc1ncc2c(C3CCN(C(=O)c4ncc[nH]4)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone?
The InChIKey is NWCJTDCBRZFPDN-KKXNLOMOSA-N. The full InChI is InChI=1S/C26H37N7O2/c1-3-4-17(2)30-26-29-15-21-22(16-33(24(21)31-26)19-5-7-20(34)8-6-19)18-9-13-32(14-10-18)25(35)23-27-11-12-28-23/h11-12,15-20,34H,3-10,13-14H2,1-2H3,(H,27,28)(H,29,30,31)/t17-,19?,20?/m0/s1.
What are the key properties of [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone?
[4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone has a molecular weight of 479.63 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]piperidin-1-yl]-(1H-imidazol-2-yl)methanone is sourced from PubChem (CID 146402937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).