2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide

C31H37ClFN9O3 — CID 142342764

IUPAC2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=CC(F)Cl
InChIInChI=1S/C29H35N9O2.C2H2ClFO/c1-18(31-2)28(39)34-23-13-24(26(40-6)14-25(23)38(5)12-11-37(3)4)35-29-33-16-19(15-30)27(36-29)21-17-32-22-10-8-7-9-20(21)22;3-2(4)1-5/h7-10,13-14,16-18,31-32H,11-12H2,1-6H3,(H,34,39)(H,33,35,36);1-2H/t18-;/m0./s1
InChIKeyAPVMLRDUUTVVLF-FERBBOLQSA-N
MW638.15 g/mol
LogP4.51
Rot. Bonds12

About 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide

2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide (PubChem CID 142342764) has the molecular formula C31H37ClFN9O3 and a molecular weight of 638.15 g/mol. Its IUPAC name is 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide.

Molecular Properties

Compound Name2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide
PubChem CID142342764
Molecular FormulaC31H37ClFN9O3
Molecular Weight638.15 g/mol
Exact Mass637.27
IUPAC Name2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide
SMILESCN[C@@H](C)C(=O)Nc1cc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=CC(F)Cl
InChIInChI=1S/C29H35N9O2.C2H2ClFO/c1-18(31-2)28(39)34-23-13-24(26(40-6)14-25(23)38(5)12-11-37(3)4)35-29-33-16-19(15-30)27(36-29)21-17-32-22-10-8-7-9-20(21)22;3-2(4)1-5/h7-10,13-14,16-18,31-32H,11-12H2,1-6H3,(H,34,39)(H,33,35,36);1-2H/t18-;/m0./s1
InChIKeyAPVMLRDUUTVVLF-FERBBOLQSA-N
XLogP4.51
TPSA151.30 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.15
LogP ≤ 54.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide with MolForge

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Related Compounds

1-chloro-1-fluoroethane;N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)-5-methylpyrimidin-2-yl]amino]-4-methoxyphenyl]formamide;formaldehyde;N-methylpropan-2-amine
CID 142342796
(2S)-2-[(2-chloro-2-fluoroacetyl)amino]-N-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-3-phenylpropanamide
CID 142342870
2-chloro-N-[2-[5-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyanilino]ethyl]-2-fluoroacetamide
CID 142342747
N-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 155176369
1-[2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidin-5-yl]-3-methylurea
CID 155176362
1-N-[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]-4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitrobenzene-1,4-diamine
CID 71270140
methane;propan-2-yl 2-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitroanilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
CID 162058477
(Z)-N-[2-[2-(dimethylamino)ethyl-methylamino]-5-[[4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-4-methoxyphenyl]-3-sulfanylprop-2-enamide
CID 156595827
(2Z)-N-[5-[[5-cyano-4-(1-methylindol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-(trifluoromethoxy)phenyl]penta-2,4-dienamide
CID 167434872
4-(1-cyclopropylindol-3-yl)-2-[4-[2-(dimethylamino)ethyl-methylamino]-5-hydroxy-2-methoxyanilino]pyrimidine-5-carbonitrile
CID 155324261
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-methoxy-5-[[4-(1-methylindol-3-yl)-5-(2-methylpropyl)pyrimidin-2-yl]amino]phenyl]prop-2-enamide
CID 150849143
N-[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-(1-methylindol-3-yl)pyrimidin-5-yl]-2-methylpropanamide
CID 118618350

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide?
The IUPAC name of 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide (CID 142342764) is 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide.
What is the SMILES notation for 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide?
The canonical SMILES for 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide is CN[C@@H](C)C(=O)Nc1cc(Nc2ncc(C#N)c(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C.O=CC(F)Cl.
What is the InChIKey of 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide?
The InChIKey is APVMLRDUUTVVLF-FERBBOLQSA-N. The full InChI is InChI=1S/C29H35N9O2.C2H2ClFO/c1-18(31-2)28(39)34-23-13-24(26(40-6)14-25(23)38(5)12-11-37(3)4)35-29-33-16-19(15-30)27(36-29)21-17-32-22-10-8-7-9-20(21)22;3-2(4)1-5/h7-10,13-14,16-18,31-32H,11-12H2,1-6H3,(H,34,39)(H,33,35,36);1-2H/t18-;/m0./s1.
What are the key properties of 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide?
2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide has a molecular weight of 638.15 g/mol, XLogP of 4.51, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-fluoroacetaldehyde;(2S)-N-[5-[[5-cyano-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-(methylamino)propanamide is sourced from PubChem (CID 142342764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).