(E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide

C59H64ClN15O4 — CID 145022813

IUPAC(E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC/C=C/C(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN2CCCC2)cc1N1CC[C@@]2(CCCN2C)C1
InChIInChI=1S/C59H64ClN15O4/c1-6-54(76)64-45-32-47(68-58-62-36-42(60)56(69-58)40-35-63-75-26-10-9-17-49(40)75)53(34-51(45)74-27-21-59(38-74)20-14-23-72(59)4)79-30-13-18-55(77)65-44-31-46(52(78-5)33-50(44)70(2)28-29-73-24-11-12-25-73)67-57-61-22-19-43(66-57)41-37-71(3)48-16-8-7-15-39(41)48/h6-10,13,15-19,22,26,31-37H,1,11-12,14,20-21,23-25,27-30,38H2,2-5H3,(H,64,76)(H,65,77)(H,61,66,67)(H,62,68,69)/b18-13+/t59-/m0/s1
InChIKeyUVDWVQDJTNNSMB-QVOGZWRQSA-N
MW1082.71 g/mol
LogP9.79
Rot. Bonds19

About (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide

(E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide (PubChem CID 145022813) has the molecular formula C59H64ClN15O4 and a molecular weight of 1082.71 g/mol. Its IUPAC name is (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide.

Molecular Properties

Compound Name(E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide
PubChem CID145022813
Molecular FormulaC59H64ClN15O4
Molecular Weight1082.71 g/mol
Exact Mass1081.50
IUPAC Name(E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC/C=C/C(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN2CCCC2)cc1N1CC[C@@]2(CCCN2C)C1
InChIInChI=1S/C59H64ClN15O4/c1-6-54(76)64-45-32-47(68-58-62-36-42(60)56(69-58)40-35-63-75-26-10-9-17-49(40)75)53(34-51(45)74-27-21-59(38-74)20-14-23-72(59)4)79-30-13-18-55(77)65-44-31-46(52(78-5)33-50(44)70(2)28-29-73-24-11-12-25-73)67-57-61-22-19-43(66-57)41-37-71(3)48-16-8-7-15-39(41)48/h6-10,13,15-19,22,26,31-37H,1,11-12,14,20-21,23-25,27-30,38H2,2-5H3,(H,64,76)(H,65,77)(H,61,66,67)(H,62,68,69)/b18-13+/t59-/m0/s1
InChIKeyUVDWVQDJTNNSMB-QVOGZWRQSA-N
XLogP9.79
TPSA187.47 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001082.71
LogP ≤ 59.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide with MolForge

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Related Compounds

N-[5-[[5-chloro-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-[hydroxy(dimethyl)silyl]ethyl-methylamino]-4-methoxyphenyl]prop-2-enamide
CID 140887186
2-[5-methoxy-N-methyl-4-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-(prop-2-enoylamino)anilino]ethyl-methylcarbamic acid
CID 89414732
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)benzene-1,3-diamine
CID 86677239
N-[2-[3-(azetidin-1-yl)azetidin-1-yl]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 130412658
3-N-(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)-4-methoxy-6-(5-methyl-2,5-diazaspiro[3.41]pentatetracontan-2-yl)benzene-1,3-diamine
CID 134587841
CID 170567939
CID 170567939
(2Z)-N-[5-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]penta-2,4-dienamide
CID 167434903
N-[4-methoxy-2-[2-[2-methoxyethyl(methyl)amino]ethyl-methylamino]-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide;5-methoxy-1-N-[2-[2-methoxyethyl(methyl)amino]ethyl]-1-N-methyl-4-N-[4-(1-methylindol-3-yl)pyrimidin-2-yl]benzene-1,2,4-triamine;prop-2-enoyl chloride
CID 161172953
N-[2-[2-(dimethylamino)ethyl-nitrosoamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 175665475
N-[2-[2-[iodo(methyl)amino]ethoxy]-4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 147878256
4-methoxy-6-(5-methyl-2,5-diazaspiro[3.4]octan-2-yl)-3-N-(4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)benzene-1,3-diamine
CID 86677317
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methoxyindol-3-yl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 137437459

Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide?
The IUPAC name of (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide (CID 145022813) is (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide.
What is the SMILES notation for (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide?
The canonical SMILES for (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC/C=C/C(=O)Nc2cc(Nc3nccc(-c4cn(C)c5ccccc45)n3)c(OC)cc2N(C)CCN2CCCC2)cc1N1CC[C@@]2(CCCN2C)C1.
What is the InChIKey of (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide?
The InChIKey is UVDWVQDJTNNSMB-QVOGZWRQSA-N. The full InChI is InChI=1S/C59H64ClN15O4/c1-6-54(76)64-45-32-47(68-58-62-36-42(60)56(69-58)40-35-63-75-26-10-9-17-49(40)75)53(34-51(45)74-27-21-59(38-74)20-14-23-72(59)4)79-30-13-18-55(77)65-44-31-46(52(78-5)33-50(44)70(2)28-29-73-24-11-12-25-73)67-57-61-22-19-43(66-57)41-37-71(3)48-16-8-7-15-39(41)48/h6-10,13,15-19,22,26,31-37H,1,11-12,14,20-21,23-25,27-30,38H2,2-5H3,(H,64,76)(H,65,77)(H,61,66,67)(H,62,68,69)/b18-13+/t59-/m0/s1.
What are the key properties of (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide?
(E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide has a molecular weight of 1082.71 g/mol, XLogP of 9.79, 19 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-[(5-chloro-4-pyrazolo[1,5-a]pyridin-3-ylpyrimidin-2-yl)amino]-5-[(5S)-1-methyl-1,7-diazaspiro[4.4]nonan-7-yl]-4-(prop-2-enoylamino)phenoxy]-N-[4-methoxy-5-[[4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[methyl(2-pyrrolidin-1-ylethyl)amino]phenyl]but-2-enamide is sourced from PubChem (CID 145022813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).