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

C27H37N5O3 — CID 90362779

IUPAC4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESOCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N5O3/c33-14-2-1-11-28-27-29-17-24-25(19-32(26(24)30-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)18-31-12-15-35-16-13-31/h3-6,17,19,22-23,33-34H,1-2,7-16,18H2,(H,28,29,30)
InChIKeyBPKUEQDPPXTOSG-UHFFFAOYSA-N
MW479.63 g/mol
LogP3.59
Rot. Bonds9

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

4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (PubChem CID 90362779) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
PubChem CID90362779
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol
SMILESOCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1
InChIInChI=1S/C27H37N5O3/c33-14-2-1-11-28-27-29-17-24-25(19-32(26(24)30-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)18-31-12-15-35-16-13-31/h3-6,17,19,22-23,33-34H,1-2,7-16,18H2,(H,28,29,30)
InChIKeyBPKUEQDPPXTOSG-UHFFFAOYSA-N
XLogP3.59
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The IUPAC name of 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol (CID 90362779) is 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol.
What is the SMILES notation for 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The canonical SMILES for 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is OCCCCNc1ncc2c(-c3ccc(CN4CCOCC4)cc3)cn(C3CCC(O)CC3)c2n1.
What is the InChIKey of 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
The InChIKey is BPKUEQDPPXTOSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c33-14-2-1-11-28-27-29-17-24-25(19-32(26(24)30-27)22-7-9-23(34)10-8-22)21-5-3-20(4-6-21)18-31-12-15-35-16-13-31/h3-6,17,19,22-23,33-34H,1-2,7-16,18H2,(H,28,29,30).
What are the key properties of 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol?
4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol has a molecular weight of 479.63 g/mol, XLogP of 3.59, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxybutylamino)-5-[4-(morpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol is sourced from PubChem (CID 90362779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).