N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C51H51ClN12O3S — CID 129135001

IUPACN-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(CC(C)(C)c4ccc(C(=O)Nc5cccc(-c6cn7ccnc7c(Nc7ccccc7)n6)c5)cc4)c3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C51H51ClN12O3S/c1-32-13-14-36(44(52)45(32)61-49(67)41-30-54-50(68-41)60-42-28-43(56-33(2)55-42)63-23-21-62(22-24-63)25-26-65)29-51(3,4)37-17-15-34(16-18-37)48(66)58-39-12-8-9-35(27-39)40-31-64-20-19-53-47(64)46(59-40)57-38-10-6-5-7-11-38/h5-20,27-28,30-31,65H,21-26,29H2,1-4H3,(H,57,59)(H,58,66)(H,61,67)(H,54,55,56,60)
InChIKeyTXJHVMKTIMDTIM-UHFFFAOYSA-N
MW947.57 g/mol
LogP9.54
Rot. Bonds15

About N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 129135001) has the molecular formula C51H51ClN12O3S and a molecular weight of 947.57 g/mol. Its IUPAC name is N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
PubChem CID129135001
Molecular FormulaC51H51ClN12O3S
Molecular Weight947.57 g/mol
Exact Mass946.36
IUPAC NameN-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(CC(C)(C)c4ccc(C(=O)Nc5cccc(-c6cn7ccnc7c(Nc7ccccc7)n6)c5)cc4)c3Cl)s2)cc(N2CCN(CCO)CC2)n1
InChIInChI=1S/C51H51ClN12O3S/c1-32-13-14-36(44(52)45(32)61-49(67)41-30-54-50(68-41)60-42-28-43(56-33(2)55-42)63-23-21-62(22-24-63)25-26-65)29-51(3,4)37-17-15-34(16-18-37)48(66)58-39-12-8-9-35(27-39)40-31-64-20-19-53-47(64)46(59-40)57-38-10-6-5-7-11-38/h5-20,27-28,30-31,65H,21-26,29H2,1-4H3,(H,57,59)(H,58,66)(H,61,67)(H,54,55,56,60)
InChIKeyTXJHVMKTIMDTIM-UHFFFAOYSA-N
XLogP9.54
TPSA177.83 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500947.57
LogP ≤ 59.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 129135001) is N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)ccc(CC(C)(C)c4ccc(C(=O)Nc5cccc(-c6cn7ccnc7c(Nc7ccccc7)n6)c5)cc4)c3Cl)s2)cc(N2CCN(CCO)CC2)n1.
What is the InChIKey of N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is TXJHVMKTIMDTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H51ClN12O3S/c1-32-13-14-36(44(52)45(32)61-49(67)41-30-54-50(68-41)60-42-28-43(56-33(2)55-42)63-23-21-62(22-24-63)25-26-65)29-51(3,4)37-17-15-34(16-18-37)48(66)58-39-12-8-9-35(27-39)40-31-64-20-19-53-47(64)46(59-40)57-38-10-6-5-7-11-38/h5-20,27-28,30-31,65H,21-26,29H2,1-4H3,(H,57,59)(H,58,66)(H,61,67)(H,54,55,56,60).
What are the key properties of N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 947.57 g/mol, XLogP of 9.54, 15 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-[[3-(8-anilinoimidazo[1,2-a]pyrazin-6-yl)phenyl]carbamoyl]phenyl]-2-methylpropyl]-2-chloro-6-methylphenyl]-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 129135001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).