N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide

C26H30N8O — CID 121347826

IUPACN-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide
SMILESCC(=O)N[C@@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C26H30N8O/c1-17(35)31-24-9-5-8-20(24)11-27-26-23(22-13-30-34(3)16-22)14-28-25(32-26)19-7-4-6-18(10-19)21-12-29-33(2)15-21/h4,6-7,10,12-16,20,24H,5,8-9,11H2,1-3H3,(H,31,35)(H,27,28,32)/t20-,24-/m1/s1
InChIKeyICZBPTMYVZVEQB-HYBUGGRVSA-N
MW470.58 g/mol
LogP3.66
Rot. Bonds7

About N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide

N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide (PubChem CID 121347826) has the molecular formula C26H30N8O and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide
PubChem CID121347826
Molecular FormulaC26H30N8O
Molecular Weight470.58 g/mol
Exact Mass470.25
IUPAC NameN-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide
SMILESCC(=O)N[C@@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1
InChIInChI=1S/C26H30N8O/c1-17(35)31-24-9-5-8-20(24)11-27-26-23(22-13-30-34(3)16-22)14-28-25(32-26)19-7-4-6-18(10-19)21-12-29-33(2)15-21/h4,6-7,10,12-16,20,24H,5,8-9,11H2,1-3H3,(H,31,35)(H,27,28,32)/t20-,24-/m1/s1
InChIKeyICZBPTMYVZVEQB-HYBUGGRVSA-N
XLogP3.66
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?
The IUPAC name of N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide (CID 121347826) is N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide.
What is the SMILES notation for N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?
The canonical SMILES for N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide is CC(=O)N[C@@H]1CCC[C@@H]1CNc1nc(-c2cccc(-c3cnn(C)c3)c2)ncc1-c1cnn(C)c1.
What is the InChIKey of N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?
The InChIKey is ICZBPTMYVZVEQB-HYBUGGRVSA-N. The full InChI is InChI=1S/C26H30N8O/c1-17(35)31-24-9-5-8-20(24)11-27-26-23(22-13-30-34(3)16-22)14-28-25(32-26)19-7-4-6-18(10-19)21-12-29-33(2)15-21/h4,6-7,10,12-16,20,24H,5,8-9,11H2,1-3H3,(H,31,35)(H,27,28,32)/t20-,24-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide?
N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide has a molecular weight of 470.58 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[[[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]amino]methyl]cyclopentyl]acetamide is sourced from PubChem (CID 121347826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).