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

C25H34N8O — CID 170599228

IUPACN-[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
SMILESC=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C25H34N8O/c1-6-21(34)29-18-9-7-8-17(12-18)13-26-24-32-23(30-19-10-11-25(4,5)27-14-19)31-22-20(16(2)3)15-28-33(22)24/h6-9,12,15-16,19,27H,1,10-11,13-14H2,2-5H3,(H,29,34)(H2,26,30,31,32)/t19-/m0/s1
InChIKeyONVGBFLUIKXSCS-IBGZPJMESA-N
MW462.60 g/mol
LogP3.93
Rot. Bonds8

About 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

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 (PubChem CID 170599228) has the molecular formula C25H34N8O and a molecular weight of 462.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID170599228
Molecular FormulaC25H34N8O
Molecular Weight462.60 g/mol
Exact Mass462.29
IUPAC NameN-[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
SMILESC=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)c1
InChIInChI=1S/C25H34N8O/c1-6-21(34)29-18-9-7-8-17(12-18)13-26-24-32-23(30-19-10-11-25(4,5)27-14-19)31-22-20(16(2)3)15-28-33(22)24/h6-9,12,15-16,19,27H,1,10-11,13-14H2,2-5H3,(H,29,34)(H2,26,30,31,32)/t19-/m0/s1
InChIKeyONVGBFLUIKXSCS-IBGZPJMESA-N
XLogP3.93
TPSA108.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(E)-N-[3-[[[5-[[(3R)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
CID 170599160
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-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-1-prop-2-enoylazetidine-2-carboxamide
CID 122536931
N-[3-[[[5-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]-3-(2-fluoroprop-2-enoylamino)benzamide
CID 170599227
N-[3-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-2-oxopropyl]prop-2-enamide
CID 161457222
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-[1-[2-[[[2-[(6,6-dimethylpiperidin-3-yl)amino]-8-(trifluoromethyl)pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]isoquinolin-6-yl]prop-2-enamide
CID 169186885
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
3-[(1E)-buta-1,3-dienyl]imino-2-imino-N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]propanamide
CID 145151029
4-[[4-[(3-aminophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexan-1-ol
CID 122536987
N-[3-[[[2-(oxan-4-ylamino)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]phenyl]-4-propanoylmorpholine-3-carboxamide
CID 166679727
4-N-[[3-(buta-1,3-dien-2-ylamino)phenyl]methyl]-2-N-[4-(dimethylamino)cyclohexyl]-8-ethylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
CID 140938859

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)Nc1cccc(CNc2nc(N[C@H]3CCC(C)(C)NC3)nc3c(C(C)C)cnn23)c1.
What is the InChIKey of 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?
The InChIKey is ONVGBFLUIKXSCS-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N8O/c1-6-21(34)29-18-9-7-8-17(12-18)13-26-24-32-23(30-19-10-11-25(4,5)27-14-19)31-22-20(16(2)3)15-28-33(22)24/h6-9,12,15-16,19,27H,1,10-11,13-14H2,2-5H3,(H,29,34)(H2,26,30,31,32)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 462.60 g/mol, XLogP of 3.93, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170599228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).