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

C18H20N6O — CID 145163977

IUPACN-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(N)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C18H20N6O/c1-4-17(25)22-13-7-5-6-12(8-13)21-16-9-15(19)23-18-14(11(2)3)10-20-24(16)18/h4-11,21H,1H2,2-3H3,(H2,19,23)(H,22,25)
InChIKeyIFPNCYOHKMKLRN-UHFFFAOYSA-N
MW336.40 g/mol
LogP3.30
Rot. Bonds5

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

N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide (PubChem CID 145163977) has the molecular formula C18H20N6O and a molecular weight of 336.40 g/mol. Its IUPAC name is N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
PubChem CID145163977
Molecular FormulaC18H20N6O
Molecular Weight336.40 g/mol
Exact Mass336.17
IUPAC NameN-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2cc(N)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C18H20N6O/c1-4-17(25)22-13-7-5-6-12(8-13)21-16-9-15(19)23-18-14(11(2)3)10-20-24(16)18/h4-11,21H,1H2,2-3H3,(H2,19,23)(H,22,25)
InChIKeyIFPNCYOHKMKLRN-UHFFFAOYSA-N
XLogP3.30
TPSA97.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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]-4-(prop-2-enoylamino)benzamide
CID 146180336
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
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
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
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-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-(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
CID 142947005
CID 142947005
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-(prop-2-enoylamino)benzamide
CID 122517746
N-[3-[(6-bromo-4-methyl-3-oxopyrazin-2-yl)amino]phenyl]prop-2-enamide
CID 101043726
3-methyl-N-[3-[[[3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
CID 170599119

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]prop-2-enamide?
The IUPAC name of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide (CID 145163977) is N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2cc(N)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide?
The InChIKey is IFPNCYOHKMKLRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O/c1-4-17(25)22-13-7-5-6-12(8-13)21-16-9-15(19)23-18-14(11(2)3)10-20-24(16)18/h4-11,21H,1H2,2-3H3,(H2,19,23)(H,22,25).
What are the key properties of N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide?
N-[3-[(5-amino-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]prop-2-enamide has a molecular weight of 336.40 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 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]prop-2-enamide is sourced from PubChem (CID 145163977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).