4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C23H29N5O2 — CID 10223118

IUPAC4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCOCC4)cc23)CC1
InChIInChI=1S/C23H29N5O2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27)
InChIKeyJBBWWJQPTUDWPV-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.17
Rot. Bonds5

About 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 10223118) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
PubChem CID10223118
Molecular FormulaC23H29N5O2
Molecular Weight407.52 g/mol
Exact Mass407.23
IUPAC Name4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
SMILESOC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCOCC4)cc23)CC1
InChIInChI=1S/C23H29N5O2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27)
InChIKeyJBBWWJQPTUDWPV-UHFFFAOYSA-N
XLogP3.17
TPSA86.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The IUPAC name of 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 10223118) is 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCOCC4)cc23)CC1.
What is the InChIKey of 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
The InChIKey is JBBWWJQPTUDWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27).
What are the key properties of 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?
4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 407.52 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(morpholin-4-ylmethyl)-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 10223118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).