4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)

C80H109N19O6 — CID 157198224

IUPAC4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)
SMILESC=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=O)NC1CCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)CC1.C=CC(=O)NC1CCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)CC1
InChIInChI=1S/C32H37N7O2.2C24H36N6O2/c1-4-22(3)34-25-14-12-24(13-15-25)32(41)36-27-10-8-9-26(19-27)35-30-20-29(37-31-23(5-2)21-33-39(30)31)38-17-7-6-11-28(38)16-18-40;2*1-3-17-16-25-30-22(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/h4,8-10,12-15,19-21,28,34-35,40H,1,3,5-7,11,16-18H2,2H3,(H,36,41);2*4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32)/t;2*18?,19?,20-/m.00/s1
InChIKeyAQMLJKCRZVSYAI-YSBXCDNXSA-N
MW1432.88 g/mol
LogP12.26
Rot. Bonds27

About 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)

4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide) (PubChem CID 157198224) has the molecular formula C80H109N19O6 and a molecular weight of 1432.88 g/mol. Its IUPAC name is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide).

Molecular Properties

Compound Name4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)
PubChem CID157198224
Molecular FormulaC80H109N19O6
Molecular Weight1432.88 g/mol
Exact Mass1431.88
IUPAC Name4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)
SMILESC=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=O)NC1CCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)CC1.C=CC(=O)NC1CCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)CC1
InChIInChI=1S/C32H37N7O2.2C24H36N6O2/c1-4-22(3)34-25-14-12-24(13-15-25)32(41)36-27-10-8-9-26(19-27)35-30-20-29(37-31-23(5-2)21-33-39(30)31)38-17-7-6-11-28(38)16-18-40;2*1-3-17-16-25-30-22(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/h4,8-10,12-15,19-21,28,34-35,40H,1,3,5-7,11,16-18H2,2H3,(H,36,41);2*4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32)/t;2*18?,19?,20-/m.00/s1
InChIKeyAQMLJKCRZVSYAI-YSBXCDNXSA-N
XLogP12.26
TPSA296.40 Ų
H-Bond Donors10
H-Bond Acceptors22
Rotatable Bonds27
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001432.88
LogP ≤ 512.26
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide) with MolForge

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Related Compounds

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CID 87606160
1-[4-[1-(1-benzylpiperidin-4-yl)-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]-N-(ethylcarbamoyl)anilino]-1-[4-[1-[1-(4-fluorobenzoyl)piperidin-4-yl]-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl]phenyl]-3-methylurea
CID 87606766
[3-[2-[4-(4-Fluoropiperidine-1-carbonyl)anilino]-8-[4-(piperidine-1-carbonyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-3-ium-3-yl]piperidin-1-yl]-[4-[2-[4-(pyrrolidine-1-carbonyl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]cyclohexa-2,4-dien-1-yl]methanone
CID 91167620
4-[[8-(5-benzyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-methyl-N-(1-methylpiperidin-4-yl)benzamide;4,4,4-trifluoro-1-[(1S,4S)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one;4,4,4-trifluoro-1-[(1R,4R)-5-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)?
The IUPAC name of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide) (CID 157198224) is 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide).
What is the SMILES notation for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)?
The canonical SMILES for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide) is C=CC(=C)Nc1ccc(C(=O)Nc2cccc(Nc3cc(N4CCCCC4CCO)nc4c(CC)cnn34)c2)cc1.C=CC(=O)NC1CCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)CC1.C=CC(=O)NC1CCC(Nc2cc(N3CCCC[C@H]3CCO)nc3c(CC)cnn23)CC1.
What is the InChIKey of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)?
The InChIKey is AQMLJKCRZVSYAI-YSBXCDNXSA-N. The full InChI is InChI=1S/C32H37N7O2.2C24H36N6O2/c1-4-22(3)34-25-14-12-24(13-15-25)32(41)36-27-10-8-9-26(19-27)35-30-20-29(37-31-23(5-2)21-33-39(30)31)38-17-7-6-11-28(38)16-18-40;2*1-3-17-16-25-30-22(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/h4,8-10,12-15,19-21,28,34-35,40H,1,3,5-7,11,16-18H2,2H3,(H,36,41);2*4,15-16,18-20,26,31H,2-3,5-14H2,1H3,(H,27,32)/t;2*18?,19?,20-/m.00/s1.
What are the key properties of 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide)?
4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide) has a molecular weight of 1432.88 g/mol, XLogP of 12.26, 27 rotatable bonds, 10 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(buta-1,3-dien-2-ylamino)-N-[3-[[3-ethyl-5-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]benzamide;bis(N-[4-[[3-ethyl-5-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]cyclohexyl]prop-2-enamide) is sourced from PubChem (CID 157198224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).