4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol

C26H36N8O2 — CID 166928667

IUPAC4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3CCN2CCOCC2)n[nH]1
InChIInChI=1S/C26H36N8O2/c1-16-10-21(32-31-16)27-23-20-2-3-34(5-4-33-6-8-36-9-7-33)24(20)30-25(29-23)28-22-18-11-17-12-19(22)15-26(35,13-17)14-18/h2-3,10,17-19,22,35H,4-9,11-15H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyMJZLKSFQQSAIAO-UHFFFAOYSA-N
MW492.63 g/mol
LogP2.89
Rot. Bonds7

About 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol

4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol (PubChem CID 166928667) has the molecular formula C26H36N8O2 and a molecular weight of 492.63 g/mol. Its IUPAC name is 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
PubChem CID166928667
Molecular FormulaC26H36N8O2
Molecular Weight492.63 g/mol
Exact Mass492.30
IUPAC Name4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3CCN2CCOCC2)n[nH]1
InChIInChI=1S/C26H36N8O2/c1-16-10-21(32-31-16)27-23-20-2-3-34(5-4-33-6-8-36-9-7-33)24(20)30-25(29-23)28-22-18-11-17-12-19(22)15-26(35,13-17)14-18/h2-3,10,17-19,22,35H,4-9,11-15H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyMJZLKSFQQSAIAO-UHFFFAOYSA-N
XLogP2.89
TPSA116.15 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.63
LogP ≤ 52.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The IUPAC name of 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol (CID 166928667) is 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol.
What is the SMILES notation for 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The canonical SMILES for 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol is Cc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3CCN2CCOCC2)n[nH]1.
What is the InChIKey of 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The InChIKey is MJZLKSFQQSAIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N8O2/c1-16-10-21(32-31-16)27-23-20-2-3-34(5-4-33-6-8-36-9-7-33)24(20)30-25(29-23)28-22-18-11-17-12-19(22)15-26(35,13-17)14-18/h2-3,10,17-19,22,35H,4-9,11-15H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol has a molecular weight of 492.63 g/mol, XLogP of 2.89, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-(2-morpholin-4-ylethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol is sourced from PubChem (CID 166928667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).