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

C26H36N8O — CID 166928671

IUPAC4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3C[C@H]2CCCN2C)n[nH]1
InChIInChI=1S/C26H36N8O/c1-15-8-21(32-31-15)27-23-20-5-7-34(14-19-4-3-6-33(19)2)24(20)30-25(29-23)28-22-17-9-16-10-18(22)13-26(35,11-16)12-17/h5,7-8,16-19,22,35H,3-4,6,9-14H2,1-2H3,(H3,27,28,29,30,31,32)/t16?,17?,18?,19-,22?,26?/m1/s1
InChIKeyYEWLMLGEZPIQHS-MPOFTOSSSA-N
MW476.63 g/mol
LogP3.65
Rot. Bonds6

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

4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol (PubChem CID 166928671) has the molecular formula C26H36N8O and a molecular weight of 476.63 g/mol. Its IUPAC name is 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
PubChem CID166928671
Molecular FormulaC26H36N8O
Molecular Weight476.63 g/mol
Exact Mass476.30
IUPAC Name4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol
SMILESCc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3C[C@H]2CCCN2C)n[nH]1
InChIInChI=1S/C26H36N8O/c1-15-8-21(32-31-15)27-23-20-5-7-34(14-19-4-3-6-33(19)2)24(20)30-25(29-23)28-22-17-9-16-10-18(22)13-26(35,11-16)12-17/h5,7-8,16-19,22,35H,3-4,6,9-14H2,1-2H3,(H3,27,28,29,30,31,32)/t16?,17?,18?,19-,22?,26?/m1/s1
InChIKeyYEWLMLGEZPIQHS-MPOFTOSSSA-N
XLogP3.65
TPSA106.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol (CID 166928671) is 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]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-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol is Cc1cc(Nc2nc(NC3C4CC5CC3CC(O)(C5)C4)nc3c2ccn3C[C@H]2CCCN2C)n[nH]1.
What is the InChIKey of 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
The InChIKey is YEWLMLGEZPIQHS-MPOFTOSSSA-N. The full InChI is InChI=1S/C26H36N8O/c1-15-8-21(32-31-15)27-23-20-5-7-34(14-19-4-3-6-33(19)2)24(20)30-25(29-23)28-22-17-9-16-10-18(22)13-26(35,11-16)12-17/h5,7-8,16-19,22,35H,3-4,6,9-14H2,1-2H3,(H3,27,28,29,30,31,32)/t16?,17?,18?,19-,22?,26?/m1/s1.
What are the key properties of 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol?
4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol has a molecular weight of 476.63 g/mol, XLogP of 3.65, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(5-methyl-1H-pyrazol-3-yl)amino]-7-[[(2R)-1-methylpyrrolidin-2-yl]methyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]adamantan-1-ol is sourced from PubChem (CID 166928671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).