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

C27H37N5O2 — CID 71544423

IUPAC4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N5O2/c1-2-3-12-28-27-29-17-24-25(19-32(26(24)30-27)22-8-10-23(33)11-9-22)21-6-4-20(5-7-21)18-31-13-15-34-16-14-31/h4-7,17,19,22-23,33H,2-3,8-16,18H2,1H3,(H,28,29,30)
InChIKeyHBQLAXMLLMAJCM-UHFFFAOYSA-N
MW463.63 g/mol
LogP4.62
Rot. Bonds8

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

4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 71544423) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID71544423
Molecular FormulaC27H37N5O2
Molecular Weight463.63 g/mol
Exact Mass463.29
IUPAC Name4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N5O2/c1-2-3-12-28-27-29-17-24-25(19-32(26(24)30-27)22-8-10-23(33)11-9-22)21-6-4-20(5-7-21)18-31-13-15-34-16-14-31/h4-7,17,19,22-23,33H,2-3,8-16,18H2,1H3,(H,28,29,30)
InChIKeyHBQLAXMLLMAJCM-UHFFFAOYSA-N
XLogP4.62
TPSA75.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.63
LogP ≤ 54.62
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-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 71544423) is 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is CCCCNc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is HBQLAXMLLMAJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-2-3-12-28-27-29-17-24-25(19-32(26(24)30-27)22-8-10-23(33)11-9-22)21-6-4-20(5-7-21)18-31-13-15-34-16-14-31/h4-7,17,19,22-23,33H,2-3,8-16,18H2,1H3,(H,28,29,30).
What are the key properties of 4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(butylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 463.63 g/mol, XLogP of 4.62, 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-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 71544423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).