N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

C24H36N6O2 — CID 135369738

IUPACN-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)CC1
InChIInChI=1S/C24H36N6O2/c1-3-17-16-25-30-22(26-18-8-10-19(11-9-18)27-23(32)4-2)15-21(28-24(17)30)29-13-6-5-7-20(29)12-14-31/h4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32)
InChIKeyWJXAQPFLTZCYJP-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.06
Rot. Bonds8

About N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide

N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (PubChem CID 135369738) has the molecular formula C24H36N6O2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
PubChem CID135369738
Molecular FormulaC24H36N6O2
Molecular Weight440.59 g/mol
Exact Mass440.29
IUPAC NameN-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide
SMILESC=CC(=O)NC1CCC(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)CC1
InChIInChI=1S/C24H36N6O2/c1-3-17-16-25-30-22(26-18-8-10-19(11-9-18)27-23(32)4-2)15-21(28-24(17)30)29-13-6-5-7-20(29)12-14-31/h4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32)
InChIKeyWJXAQPFLTZCYJP-UHFFFAOYSA-N
XLogP3.06
TPSA94.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl N-methylcarbamate
CID 175873921
4-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethyl-methylamino]but-2-enoic acid
CID 175874006
(E)-4-[2-[2-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoic acid
CID 175886700
2-[1-[7-[3-(buta-1,3-dien-2-ylamino)anilino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;6-N-[3-(buta-1,3-dien-2-ylamino)phenyl]-2-N-[4-(dimethylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine;(E)-4-(dimethylamino)-N-[3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-9-propan-2-ylpurin-6-yl]amino]phenyl]but-2-enamide
CID 162137725
methyl (E)-4-[2-[2-[2-[2-[2-[[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]but-2-enoate
CID 175886675
2-[1-[7-[[6-(4,4-dimethoxybutoxy)-3-pyridinyl]methylamino]-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 171070471
tert-butyl 4-[3-[[5-[[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]piperazine-1-carboxylate
CID 171070416
2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 90046008
1-ethyl-4-[[[8-ethyl-2-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]methyl]pyridin-2-one
CID 23569269
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 144762830
2-trimethylsilylethyl N-[2-[2-[2-[2-[2-[2-[2-[5-[[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-oxo-1-pyridinyl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-N-methylcarbamate
CID 171081171
CID 71148289
CID 71148289

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The IUPAC name of N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide (CID 135369738) is N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide.
What is the SMILES notation for N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The canonical SMILES for N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(Nc2cc(N3CCCCC3CCO)nc3c(CC)cnn23)CC1.
What is the InChIKey of N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
The InChIKey is WJXAQPFLTZCYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O2/c1-3-17-16-25-30-22(26-18-8-10-19(11-9-18)27-23(32)4-2)15-21(28-24(17)30)29-13-6-5-7-20(29)12-14-31/h4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32).
What are the key properties of N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide?
N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 440.59 g/mol, XLogP of 3.06, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 135369738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).