(2R)-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]propanamide

C29H33Cl2FN8O3 — CID 142342827

IUPAC(2R)-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]propanamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)[C@@H](C)NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C29H33Cl2FN8O3/c1-16(35-28(42)26(31)32)27(41)36-21-12-22(24(43-5)13-23(21)40(4)11-10-39(2)3)37-29-34-15-19(30)25(38-29)18-14-33-20-9-7-6-8-17(18)20/h6-9,12-16,26,33H,10-11H2,1-5H3,(H,35,42)(H,36,41)(H,34,37,38)/t16-,26?/m1/s1
InChIKeyIIBUOWGJBQBGCM-DIERRCTGSA-N
MW631.54 g/mol
LogP5.01
Rot. Bonds12

About (2R)-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]propanamide

(2R)-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]propanamide (PubChem CID 142342827) has the molecular formula C29H33Cl2FN8O3 and a molecular weight of 631.54 g/mol. Its IUPAC name is (2R)-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]propanamide.

Molecular Properties

Compound Name(2R)-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]propanamide
PubChem CID142342827
Molecular FormulaC29H33Cl2FN8O3
Molecular Weight631.54 g/mol
Exact Mass630.20
IUPAC Name(2R)-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]propanamide
SMILESCOc1cc(N(C)CCN(C)C)c(NC(=O)[C@@H](C)NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1
InChIInChI=1S/C29H33Cl2FN8O3/c1-16(35-28(42)26(31)32)27(41)36-21-12-22(24(43-5)13-23(21)40(4)11-10-39(2)3)37-29-34-15-19(30)25(38-29)18-14-33-20-9-7-6-8-17(18)20/h6-9,12-16,26,33H,10-11H2,1-5H3,(H,35,42)(H,36,41)(H,34,37,38)/t16-,26?/m1/s1
InChIKeyIIBUOWGJBQBGCM-DIERRCTGSA-N
XLogP5.01
TPSA127.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.54
LogP ≤ 55.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-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]propanamide?
The IUPAC name of (2R)-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]propanamide (CID 142342827) is (2R)-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]propanamide.
What is the SMILES notation for (2R)-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]propanamide?
The canonical SMILES for (2R)-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]propanamide is COc1cc(N(C)CCN(C)C)c(NC(=O)[C@@H](C)NC(=O)C(F)Cl)cc1Nc1ncc(Cl)c(-c2c[nH]c3ccccc23)n1.
What is the InChIKey of (2R)-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]propanamide?
The InChIKey is IIBUOWGJBQBGCM-DIERRCTGSA-N. The full InChI is InChI=1S/C29H33Cl2FN8O3/c1-16(35-28(42)26(31)32)27(41)36-21-12-22(24(43-5)13-23(21)40(4)11-10-39(2)3)37-29-34-15-19(30)25(38-29)18-14-33-20-9-7-6-8-17(18)20/h6-9,12-16,26,33H,10-11H2,1-5H3,(H,35,42)(H,36,41)(H,34,37,38)/t16-,26?/m1/s1.
What are the key properties of (2R)-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]propanamide?
(2R)-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]propanamide has a molecular weight of 631.54 g/mol, XLogP of 5.01, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-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]propanamide is sourced from PubChem (CID 142342827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).