N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide

C29H32ClFN8O3 — CID 56597775

IUPACN-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIInChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1
InChIKeyHGSNUBHWAMMKIR-JOCHJYFZSA-N
MW595.08 g/mol
LogP4.91
Rot. Bonds6

About N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide

N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 56597775) has the molecular formula C29H32ClFN8O3 and a molecular weight of 595.08 g/mol. Its IUPAC name is N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
PubChem CID56597775
Molecular FormulaC29H32ClFN8O3
Molecular Weight595.08 g/mol
Exact Mass594.23
IUPAC NameN-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide
SMILESCNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl
InChIInChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1
InChIKeyHGSNUBHWAMMKIR-JOCHJYFZSA-N
XLogP4.91
TPSA140.38 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.08
LogP ≤ 54.91
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide with MolForge

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Related Compounds

2-[5-Chloro-2-(1-ethyl-5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 50942314
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 24
CID 57340672
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 25
CID 57340673
2-[[5-chloro-2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162652781
Benzo[e]pyrimido[5,4-b][1,4]diazepin-6(11H)-one, 8
CID 57340656
2-[[5-Chloro-2-[4-(2-oxopyrrolidin-1-yl)anilino]pyrimidin-4-yl]amino]benzamide
CID 90667145
2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-3-cyclopropylprop-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162650830
2-[[5-chloro-2-[4-[[[2-[2-[[(E)-2-cyano-4-methylpent-2-enoyl]amino]ethylamino]-3,4-dioxocyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162665311
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-N-methyl-benzamide
CID 24779728
2-[5-Chloro-2-(1-methyl-2-oxo-2,3,4,5-tetrahydro-1h-benzo[b]azepin-7-ylamino)-pyrimidin-4-ylamino]-benzamide
CID 25157323
2-[5-Chloro-2-(2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 46869122
2-[5-Chloro-2-(5,5-dimethyl-2-oxo-2,3,4,5-tetrahydro-1H-benzo[b]azepin-8-ylamino)-pyrimidin-4-ylamino]-3-fluoro-N-methyl-benzamide
CID 51000498

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide (CID 56597775) is N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide is CNC(=O)c1cccc(F)c1Nc1nc(Nc2ccc3c(c2)NC(=O)[C@H](NC(=O)N2CCCC2)CC3(C)C)ncc1Cl.
What is the InChIKey of N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is HGSNUBHWAMMKIR-JOCHJYFZSA-N. The full InChI is InChI=1S/C29H32ClFN8O3/c1-29(2)14-22(36-28(42)39-11-4-5-12-39)26(41)35-21-13-16(9-10-18(21)29)34-27-33-15-19(30)24(38-27)37-23-17(25(40)32-3)7-6-8-20(23)31/h6-10,13,15,22H,4-5,11-12,14H2,1-3H3,(H,32,40)(H,35,41)(H,36,42)(H2,33,34,37,38)/t22-/m1/s1.
What are the key properties of N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide?
N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 595.08 g/mol, XLogP of 4.91, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-8-[[5-chloro-4-[2-fluoro-6-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-5,5-dimethyl-2-oxo-3,4-dihydro-1H-1-benzazepin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 56597775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).