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

C26H43N5O — CID 146403019

IUPAC4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(C)CC)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H43N5O/c1-5-7-18(3)28-26-27-16-23-24(20-12-14-30(15-13-20)19(4)6-2)17-31(25(23)29-26)21-8-10-22(32)11-9-21/h16-22,32H,5-15H2,1-4H3,(H,27,28,29)/t18-,19?,21?,22?/m0/s1
InChIKeyHZSKYPWBPNHNDF-RZMUKEPRSA-N
MW441.66 g/mol
LogP5.49
Rot. Bonds8

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

4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 146403019) has the molecular formula C26H43N5O and a molecular weight of 441.66 g/mol. Its IUPAC name is 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID146403019
Molecular FormulaC26H43N5O
Molecular Weight441.66 g/mol
Exact Mass441.35
IUPAC Name4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCC[C@H](C)Nc1ncc2c(C3CCN(C(C)CC)CC3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C26H43N5O/c1-5-7-18(3)28-26-27-16-23-24(20-12-14-30(15-13-20)19(4)6-2)17-31(25(23)29-26)21-8-10-22(32)11-9-21/h16-22,32H,5-15H2,1-4H3,(H,27,28,29)/t18-,19?,21?,22?/m0/s1
InChIKeyHZSKYPWBPNHNDF-RZMUKEPRSA-N
XLogP5.49
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.66
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 146403019) is 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCC[C@H](C)Nc1ncc2c(C3CCN(C(C)CC)CC3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is HZSKYPWBPNHNDF-RZMUKEPRSA-N. The full InChI is InChI=1S/C26H43N5O/c1-5-7-18(3)28-26-27-16-23-24(20-12-14-30(15-13-20)19(4)6-2)17-31(25(23)29-26)21-8-10-22(32)11-9-21/h16-22,32H,5-15H2,1-4H3,(H,27,28,29)/t18-,19?,21?,22?/m0/s1.
What are the key properties of 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 441.66 g/mol, XLogP of 5.49, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(1-butan-2-ylpiperidin-4-yl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 146403019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).