4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

C29H39N5O2 — CID 71544369

IUPAC4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(C4(N5CCOCC5)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H39N5O2/c1-2-3-14-30-28-31-19-25-26(20-34(27(25)32-28)23-8-10-24(35)11-9-23)21-4-6-22(7-5-21)29(12-13-29)33-15-17-36-18-16-33/h4-7,19-20,23-24,35H,2-3,8-18H2,1H3,(H,30,31,32)
InChIKeyCREINZJAYXIGBI-UHFFFAOYSA-N
MW489.66 g/mol
LogP5.11
Rot. Bonds8

About 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol

4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 71544369) has the molecular formula C29H39N5O2 and a molecular weight of 489.66 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID71544369
Molecular FormulaC29H39N5O2
Molecular Weight489.66 g/mol
Exact Mass489.31
IUPAC Name4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(C4(N5CCOCC5)CC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C29H39N5O2/c1-2-3-14-30-28-31-19-25-26(20-34(27(25)32-28)23-8-10-24(35)11-9-23)21-4-6-22(7-5-21)29(12-13-29)33-15-17-36-18-16-33/h4-7,19-20,23-24,35H,2-3,8-18H2,1H3,(H,30,31,32)
InChIKeyCREINZJAYXIGBI-UHFFFAOYSA-N
XLogP5.11
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 71544369) is 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(C4(N5CCOCC5)CC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is CREINZJAYXIGBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O2/c1-2-3-14-30-28-31-19-25-26(20-34(27(25)32-28)23-8-10-24(35)11-9-23)21-4-6-22(7-5-21)29(12-13-29)33-15-17-36-18-16-33/h4-7,19-20,23-24,35H,2-3,8-18H2,1H3,(H,30,31,32).
What are the key properties of 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 489.66 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(butylamino)-5-[4-(1-morpholin-4-ylcyclopropyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 71544369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).