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

C20H23N7O — CID 122190499

IUPACN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C20H23N7O/c1-2-4-19(28)22-14-5-3-6-15(11-14)23-20-21-10-9-17(25-20)24-18-12-16(26-27-18)13-7-8-13/h3,5-6,9-13H,2,4,7-8H2,1H3,(H,22,28)(H3,21,23,24,25,26,27)
InChIKeyPYCBKUUFGVDPOF-UHFFFAOYSA-N
MW377.45 g/mol
LogP4.30
Rot. Bonds8

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

N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide (PubChem CID 122190499) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide.

Molecular Properties

Compound NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide
PubChem CID122190499
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC NameN-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide
SMILESCCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1
InChIInChI=1S/C20H23N7O/c1-2-4-19(28)22-14-5-3-6-15(11-14)23-20-21-10-9-17(25-20)24-18-12-16(26-27-18)13-7-8-13/h3,5-6,9-13H,2,4,7-8H2,1H3,(H,22,28)(H3,21,23,24,25,26,27)
InChIKeyPYCBKUUFGVDPOF-UHFFFAOYSA-N
XLogP4.30
TPSA107.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide?
The IUPAC name of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide (CID 122190499) is N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide.
What is the SMILES notation for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide?
The canonical SMILES for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide is CCCC(=O)Nc1cccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)c1.
What is the InChIKey of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide?
The InChIKey is PYCBKUUFGVDPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-2-4-19(28)22-14-5-3-6-15(11-14)23-20-21-10-9-17(25-20)24-18-12-16(26-27-18)13-7-8-13/h3,5-6,9-13H,2,4,7-8H2,1H3,(H,22,28)(H3,21,23,24,25,26,27).
What are the key properties of N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide?
N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide has a molecular weight of 377.45 g/mol, XLogP of 4.30, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]amino]phenyl]butanamide is sourced from PubChem (CID 122190499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).