3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide

C21H25N7O — CID 59758043

IUPAC3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C21H25N7O/c1-28(2)20(29)10-5-14-3-8-16(9-4-14)23-21-22-12-11-18(25-21)24-19-13-17(26-27-19)15-6-7-15/h3-4,8-9,11-13,15H,5-7,10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyGZRSTSRUQHBFRO-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.59
Rot. Bonds8

About 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide

3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide (PubChem CID 59758043) has the molecular formula C21H25N7O and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide
PubChem CID59758043
Molecular FormulaC21H25N7O
Molecular Weight391.48 g/mol
Exact Mass391.21
IUPAC Name3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide
SMILESCN(C)C(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIInChI=1S/C21H25N7O/c1-28(2)20(29)10-5-14-3-8-16(9-4-14)23-21-22-12-11-18(25-21)24-19-13-17(26-27-19)15-6-7-15/h3-4,8-9,11-13,15H,5-7,10H2,1-2H3,(H3,22,23,24,25,26,27)
InChIKeyGZRSTSRUQHBFRO-UHFFFAOYSA-N
XLogP3.59
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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,N-dimethylpropanamide?
The IUPAC name of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide (CID 59758043) is 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide.
What is the SMILES notation for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide?
The canonical SMILES for 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide is CN(C)C(=O)CCc1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1.
What is the InChIKey of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide?
The InChIKey is GZRSTSRUQHBFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O/c1-28(2)20(29)10-5-14-3-8-16(9-4-14)23-21-22-12-11-18(25-21)24-19-13-17(26-27-19)15-6-7-15/h3-4,8-9,11-13,15H,5-7,10H2,1-2H3,(H3,22,23,24,25,26,27).
What are the key properties of 3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide?
3-[4-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]-N,N-dimethylpropanamide has a molecular weight of 391.48 g/mol, XLogP of 3.59, 8 rotatable bonds, 3 hydrogen bond donors, and 6 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,N-dimethylpropanamide is sourced from PubChem (CID 59758043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).