3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

C25H32N8O — CID 11510922

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCN1CCCC1
InChIInChI=1S/C25H32N8O/c34-24(26-13-16-33-14-1-2-15-33)10-5-18-3-8-20(9-4-18)28-25-27-12-11-22(30-25)29-23-17-21(31-32-23)19-6-7-19/h3-4,8-9,11-12,17,19H,1-2,5-7,10,13-16H2,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyRGUAXEZTNJSSJV-UHFFFAOYSA-N
MW460.59 g/mol
LogP3.71
Rot. Bonds11

About 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (PubChem CID 11510922) has the molecular formula C25H32N8O and a molecular weight of 460.59 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
PubChem CID11510922
Molecular FormulaC25H32N8O
Molecular Weight460.59 g/mol
Exact Mass460.27
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide
SMILESO=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCN1CCCC1
InChIInChI=1S/C25H32N8O/c34-24(26-13-16-33-14-1-2-15-33)10-5-18-3-8-20(9-4-18)28-25-27-12-11-22(30-25)29-23-17-21(31-32-23)19-6-7-19/h3-4,8-9,11-12,17,19H,1-2,5-7,10,13-16H2,(H,26,34)(H3,27,28,29,30,31,32)
InChIKeyRGUAXEZTNJSSJV-UHFFFAOYSA-N
XLogP3.71
TPSA110.86 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.59
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide (CID 11510922) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide.
What is the SMILES notation for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is O=C(CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1)NCCN1CCCC1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
The InChIKey is RGUAXEZTNJSSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O/c34-24(26-13-16-33-14-1-2-15-33)10-5-18-3-8-20(9-4-18)28-25-27-12-11-22(30-25)29-23-17-21(31-32-23)19-6-7-19/h3-4,8-9,11-12,17,19H,1-2,5-7,10,13-16H2,(H,26,34)(H3,27,28,29,30,31,32).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide has a molecular weight of 460.59 g/mol, XLogP of 3.71, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N-(2-pyrrolidin-1-ylethyl)propanamide is sourced from PubChem (CID 11510922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).