N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide

C25H25N7O2 — CID 146180336

IUPACN-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C25H25N7O2/c1-4-23(33)29-17-10-8-16(9-11-17)25(34)30-19-7-5-6-18(12-19)28-22-13-21(26)31-24-20(15(2)3)14-27-32(22)24/h4-15,28H,1H2,2-3H3,(H2,26,31)(H,29,33)(H,30,34)
InChIKeyCHTRLKRGELLPCN-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.56
Rot. Bonds7

About N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide

N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (PubChem CID 146180336) has the molecular formula C25H25N7O2 and a molecular weight of 455.52 g/mol. Its IUPAC name is N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide.

Molecular Properties

Compound NameN-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
PubChem CID146180336
Molecular FormulaC25H25N7O2
Molecular Weight455.52 g/mol
Exact Mass455.21
IUPAC NameN-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N)nc4c(C(C)C)cnn34)c2)cc1
InChIInChI=1S/C25H25N7O2/c1-4-23(33)29-17-10-8-16(9-11-17)25(34)30-19-7-5-6-18(12-19)28-22-13-21(26)31-24-20(15(2)3)14-27-32(22)24/h4-15,28H,1H2,2-3H3,(H2,26,31)(H,29,33)(H,30,34)
InChIKeyCHTRLKRGELLPCN-UHFFFAOYSA-N
XLogP4.56
TPSA126.44 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
CID 145163977
N-[3-[[5-[[(4S)-2,2-dimethylpiperidin-4-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]prop-2-enamide
CID 170358162
4-(buta-1,3-dien-2-ylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 161376803
N-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]-4-(prop-2-enoylamino)benzamide
CID 122596916
(4-acetamidophenyl)methyl 4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carboxylate
CID 177358833
4-amino-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 122517847
4-acetamido-N-[3-[[2-(1-methylpiperidin-4-yl)oxy-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]benzamide
CID 134301265
N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]phenyl]prop-2-enamide
CID 146324668
tert-butyl N-[(3S,7R)-10-(carbamoylamino)-7-[4-[6-fluoro-3-propan-2-yl-7-[3-[[4-(prop-2-enoylamino)benzoyl]amino]anilino]pyrazolo[1,5-a]pyrimidin-5-yl]sulfanylpiperidine-1-carbonyl]-2-methyl-4-oxodecan-3-yl]carbamate
CID 177358905
4-dimethylphosphoryl-N-[3-[(6-fluoro-5-piperidin-4-ylsulfanyl-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]benzamide
CID 177358707
N-[3-[(2-amino-4-pyridinyl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157043383
N-[3-[[[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]prop-2-enamide
CID 170599228

Frequently Asked Questions

What is the IUPAC name of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The IUPAC name of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide (CID 146180336) is N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide.
What is the SMILES notation for N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The canonical SMILES for N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N)nc4c(C(C)C)cnn34)c2)cc1.
What is the InChIKey of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
The InChIKey is CHTRLKRGELLPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2/c1-4-23(33)29-17-10-8-16(9-11-17)25(34)30-19-7-5-6-18(12-19)28-22-13-21(26)31-24-20(15(2)3)14-27-32(22)24/h4-15,28H,1H2,2-3H3,(H2,26,31)(H,29,33)(H,30,34).
What are the key properties of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide?
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide has a molecular weight of 455.52 g/mol, XLogP of 4.56, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]-4-(prop-2-enoylamino)benzamide is sourced from PubChem (CID 146180336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).