4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C21H33N5O — CID 146402958

IUPAC4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCNC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C21H33N5O/c1-3-4-14(2)24-21-23-12-18-19(15-9-10-22-11-15)13-26(20(18)25-21)16-5-7-17(27)8-6-16/h12-17,22,27H,3-11H2,1-2H3,(H,23,24,25)/t14-,15?,16?,17?/m0/s1
InChIKeyDLKUKWUHCCFYTF-HERJZLIOSA-N
MW371.53 g/mol
LogP3.58
Rot. Bonds6

About 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146402958) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146402958
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Name4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCNC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C21H33N5O/c1-3-4-14(2)24-21-23-12-18-19(15-9-10-22-11-15)13-26(20(18)25-21)16-5-7-17(27)8-6-16/h12-17,22,27H,3-11H2,1-2H3,(H,23,24,25)/t14-,15?,16?,17?/m0/s1
InChIKeyDLKUKWUHCCFYTF-HERJZLIOSA-N
XLogP3.58
TPSA75.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146402958) is 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCNC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is DLKUKWUHCCFYTF-HERJZLIOSA-N. The full InChI is InChI=1S/C21H33N5O/c1-3-4-14(2)24-21-23-12-18-19(15-9-10-22-11-15)13-26(20(18)25-21)16-5-7-17(27)8-6-16/h12-17,22,27H,3-11H2,1-2H3,(H,23,24,25)/t14-,15?,16?,17?/m0/s1.
What are the key properties of 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 371.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-pentan-2-yl]amino]-5-pyrrolidin-3-ylpyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146402958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).