N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide

C54H63F2N17O3S — CID 87543976

IUPACN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3cc(C(C)(F)F)ccn3)ccc2C)ncn1.Cc1cc(Nc2cc(C(=O)Nc3nc(C)c(C(C)(C)C)s3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C30H39N9O2S.C24H24F2N8O/c1-19-7-8-22(28(40)36-29-34-21(3)27(42-29)30(4,5)6)16-23(19)35-26-15-20(2)37-39(26)25-17-24(32-18-33-25)31-9-10-38-11-13-41-14-12-38;1-14-5-6-16(23(35)32-20-11-17(7-8-28-20)24(3,25)26)10-18(14)31-22-9-15(2)33-34(22)21-12-19(27-4)29-13-30-21/h7-8,15-18,35H,9-14H2,1-6H3,(H,31,32,33)(H,34,36,40);5-13,31H,1-4H3,(H,27,29,30)(H,28,32,35)
InChIKeyAZBJMMUCBUPHTB-UHFFFAOYSA-N
MW1068.28 g/mol
LogP9.90
Rot. Bonds16

About N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide

N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide (PubChem CID 87543976) has the molecular formula C54H63F2N17O3S and a molecular weight of 1068.28 g/mol. Its IUPAC name is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide.

Molecular Properties

Compound NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
PubChem CID87543976
Molecular FormulaC54H63F2N17O3S
Molecular Weight1068.28 g/mol
Exact Mass1067.50
IUPAC NameN-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide
SMILESCNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3cc(C(C)(F)F)ccn3)ccc2C)ncn1.Cc1cc(Nc2cc(C(=O)Nc3nc(C)c(C(C)(C)C)s3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1
InChIInChI=1S/C30H39N9O2S.C24H24F2N8O/c1-19-7-8-22(28(40)36-29-34-21(3)27(42-29)30(4,5)6)16-23(19)35-26-15-20(2)37-39(26)25-17-24(32-18-33-25)31-9-10-38-11-13-41-14-12-38;1-14-5-6-16(23(35)32-20-11-17(7-8-28-20)24(3,25)26)10-18(14)31-22-9-15(2)33-34(22)21-12-19(27-4)29-13-30-21/h7-8,15-18,35H,9-14H2,1-6H3,(H,31,32,33)(H,34,36,40);5-13,31H,1-4H3,(H,27,29,30)(H,28,32,35)
InChIKeyAZBJMMUCBUPHTB-UHFFFAOYSA-N
XLogP9.90
TPSA231.77 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms77
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001068.28
LogP ≤ 59.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

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Frequently Asked Questions

What is the IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
The IUPAC name of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide (CID 87543976) is N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide.
What is the SMILES notation for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
The canonical SMILES for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(C(=O)Nc3cc(C(C)(F)F)ccn3)ccc2C)ncn1.Cc1cc(Nc2cc(C(=O)Nc3nc(C)c(C(C)(C)C)s3)ccc2C)n(-c2cc(NCCN3CCOCC3)ncn2)n1.
What is the InChIKey of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
The InChIKey is AZBJMMUCBUPHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N9O2S.C24H24F2N8O/c1-19-7-8-22(28(40)36-29-34-21(3)27(42-29)30(4,5)6)16-23(19)35-26-15-20(2)37-39(26)25-17-24(32-18-33-25)31-9-10-38-11-13-41-14-12-38;1-14-5-6-16(23(35)32-20-11-17(7-8-28-20)24(3,25)26)10-18(14)31-22-9-15(2)33-34(22)21-12-19(27-4)29-13-30-21/h7-8,15-18,35H,9-14H2,1-6H3,(H,31,32,33)(H,34,36,40);5-13,31H,1-4H3,(H,27,29,30)(H,28,32,35).
What are the key properties of N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide?
N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide has a molecular weight of 1068.28 g/mol, XLogP of 9.90, 16 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-tert-butyl-4-methyl-1,3-thiazol-2-yl)-4-methyl-3-[[5-methyl-2-[6-(2-morpholin-4-ylethylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide;N-[4-(1,1-difluoroethyl)-2-pyridinyl]-4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]benzamide is sourced from PubChem (CID 87543976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).