N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

C30H34N8OS — CID 118139088

IUPACN-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)n2)ccc1CNC(=O)c1cc2c(s1)CCNC2
InChIInChI=1S/C30H34N8OS/c1-20-15-21(3-4-22(20)18-34-29(39)27-16-23-17-31-9-8-26(23)40-27)25-7-10-32-30(35-25)36-28-6-5-24(19-33-28)38-13-11-37(2)12-14-38/h3-7,10,15-16,19,31H,8-9,11-14,17-18H2,1-2H3,(H,34,39)(H,32,33,35,36)
InChIKeyZYDFGPMEOHXEMU-UHFFFAOYSA-N
MW554.72 g/mol
LogP3.98
Rot. Bonds7

About N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide (PubChem CID 118139088) has the molecular formula C30H34N8OS and a molecular weight of 554.72 g/mol. Its IUPAC name is N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
PubChem CID118139088
Molecular FormulaC30H34N8OS
Molecular Weight554.72 g/mol
Exact Mass554.26
IUPAC NameN-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide
SMILESCc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)n2)ccc1CNC(=O)c1cc2c(s1)CCNC2
InChIInChI=1S/C30H34N8OS/c1-20-15-21(3-4-22(20)18-34-29(39)27-16-23-17-31-9-8-26(23)40-27)25-7-10-32-30(35-25)36-28-6-5-24(19-33-28)38-13-11-37(2)12-14-38/h3-7,10,15-16,19,31H,8-9,11-14,17-18H2,1-2H3,(H,34,39)(H,32,33,35,36)
InChIKeyZYDFGPMEOHXEMU-UHFFFAOYSA-N
XLogP3.98
TPSA98.31 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.72
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
The IUPAC name of N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide (CID 118139088) is N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide.
What is the SMILES notation for N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
The canonical SMILES for N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide is Cc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cn3)n2)ccc1CNC(=O)c1cc2c(s1)CCNC2.
What is the InChIKey of N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
The InChIKey is ZYDFGPMEOHXEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N8OS/c1-20-15-21(3-4-22(20)18-34-29(39)27-16-23-17-31-9-8-26(23)40-27)25-7-10-32-30(35-25)36-28-6-5-24(19-33-28)38-13-11-37(2)12-14-38/h3-7,10,15-16,19,31H,8-9,11-14,17-18H2,1-2H3,(H,34,39)(H,32,33,35,36).
What are the key properties of N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide?
N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide has a molecular weight of 554.72 g/mol, XLogP of 3.98, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-methyl-4-[2-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]pyrimidin-4-yl]phenyl]methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide is sourced from PubChem (CID 118139088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).