N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide

C34H31N9O2S2 — CID 146505740

IUPACN-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(Nc2cc(-c3cccc(CNC(=O)c4csc(Nc5ccncc5)n4)c3)ncn2)nc1C(=O)NCc1ccccc1
InChIInChI=1S/C34H31N9O2S2/c1-21(2)30-29(32(45)37-17-22-7-4-3-5-8-22)43-34(47-30)42-28-16-26(38-20-39-28)24-10-6-9-23(15-24)18-36-31(44)27-19-46-33(41-27)40-25-11-13-35-14-12-25/h3-16,19-21H,17-18H2,1-2H3,(H,36,44)(H,37,45)(H,35,40,41)(H,38,39,42,43)
InChIKeyVQLXLYXKEBZFTP-UHFFFAOYSA-N
MW661.82 g/mol
LogP6.92
Rot. Bonds12

About N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide

N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 146505740) has the molecular formula C34H31N9O2S2 and a molecular weight of 661.82 g/mol. Its IUPAC name is N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide
PubChem CID146505740
Molecular FormulaC34H31N9O2S2
Molecular Weight661.82 g/mol
Exact Mass661.20
IUPAC NameN-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide
SMILESCC(C)c1sc(Nc2cc(-c3cccc(CNC(=O)c4csc(Nc5ccncc5)n4)c3)ncn2)nc1C(=O)NCc1ccccc1
InChIInChI=1S/C34H31N9O2S2/c1-21(2)30-29(32(45)37-17-22-7-4-3-5-8-22)43-34(47-30)42-28-16-26(38-20-39-28)24-10-6-9-23(15-24)18-36-31(44)27-19-46-33(41-27)40-25-11-13-35-14-12-25/h3-16,19-21H,17-18H2,1-2H3,(H,36,44)(H,37,45)(H,35,40,41)(H,38,39,42,43)
InChIKeyVQLXLYXKEBZFTP-UHFFFAOYSA-N
XLogP6.92
TPSA146.71 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500661.82
LogP ≤ 56.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide (CID 146505740) is N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide is CC(C)c1sc(Nc2cc(-c3cccc(CNC(=O)c4csc(Nc5ccncc5)n4)c3)ncn2)nc1C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide?
The InChIKey is VQLXLYXKEBZFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N9O2S2/c1-21(2)30-29(32(45)37-17-22-7-4-3-5-8-22)43-34(47-30)42-28-16-26(38-20-39-28)24-10-6-9-23(15-24)18-36-31(44)27-19-46-33(41-27)40-25-11-13-35-14-12-25/h3-16,19-21H,17-18H2,1-2H3,(H,36,44)(H,37,45)(H,35,40,41)(H,38,39,42,43).
What are the key properties of N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide?
N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 661.82 g/mol, XLogP of 6.92, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-propan-2-yl-2-[[6-[3-[[[2-(pyridin-4-ylamino)-1,3-thiazole-4-carbonyl]amino]methyl]phenyl]pyrimidin-4-yl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146505740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).