N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide — IUPAC name, SMILES, InChIKey & properties

Name: N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide

N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 157422452) has the molecular formula C91H77Cl3F2N22O5S and a molecular weight of 1735.19 g/mol. Its IUPAC name is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name	N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide
PubChem CID	157422452
Molecular Formula	C91H77Cl3F2N22O5S
Molecular Weight	1735.19 g/mol
Exact Mass	1732.52
IUPAC Name	N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide
SMILES	C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cc(NC(=O)c2cscn2)ccc1F.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)ccc2Cl)c1.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)ccc2Cl)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)n1
InChI	InChI=1S/C20H15ClN4O.2C19H17ClN4O.C18H16FN5O.C15H12FN5OS/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;21-13-4-3-5-14(8-13)19(25)23-18-9-15(6-7-17(18)20)24(2)16-10-21-12-22-11-16;1-12-4-3-5-16(22-12)18(25)23-13-6-7-15(19)17(8-13)24(2)14-9-20-11-21-10-14;1-21(11-5-17-8-18-6-11)14-4-10(2-3-12(14)16)20-15(22)13-7-23-9-19-13/h1,4-13H,2H3,(H,24,26);23-12H,1-2H3,(H,23,25);3-11H,1-2H3,(H,23,25);2-9H,1H3,(H,20,22)
InChIKey	BPOKPCVBCMMHJK-UHFFFAOYSA-N
XLogP	19.48
TPSA	316.38 Å²
H-Bond Donors	5
H-Bond Acceptors	23
Rotatable Bonds	20
Heavy Atoms	124
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1735.19
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide (CID 157422452) is N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide is C#Cc1cccc(C(=O)Nc2cc(Cl)cc(N(C)c3cncnc3)c2)c1.CN(c1cncnc1)c1cc(NC(=O)c2cscn2)ccc1F.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)ccc2Cl)c1.Cc1cccc(C(=O)Nc2cc(N(C)c3cncnc3)ccc2Cl)c1.Cc1cccc(C(=O)Nc2ccc(F)c(N(C)c3cncnc3)c2)n1.

What is the InChIKey of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is BPOKPCVBCMMHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O.2C19H17ClN4O.C18H16FN5O.C15H12FN5OS/c1-3-14-5-4-6-15(7-14)20(26)24-17-8-16(21)9-18(10-17)25(2)19-11-22-13-23-12-19;2*1-13-4-3-5-14(8-13)19(25)23-18-9-15(6-7-17(18)20)24(2)16-10-21-12-22-11-16;1-12-4-3-5-16(22-12)18(25)23-13-6-7-15(19)17(8-13)24(2)14-9-20-11-21-10-14;1-21(11-5-17-8-18-6-11)14-4-10(2-3-12(14)16)20-15(22)13-7-23-9-19-13/h1,4-13H,2H3,(H,24,26);2*3-12H,1-2H3,(H,23,25);3-11H,1-2H3,(H,23,25);2-9H,1H3,(H,20,22).

What are the key properties of N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide?

Where does this data come from?

All data for N-[3-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-ethynylbenzamide;bis(N-[2-chloro-5-[methyl(pyrimidin-5-yl)amino]phenyl]-3-methylbenzamide);N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-6-methylpyridine-2-carboxamide;N-[4-fluoro-3-[methyl(pyrimidin-5-yl)amino]phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 157422452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).