N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine

C29H30F2N10OS — CID 59503616

IUPACN-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine
SMILESCOCC1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cnn(Cc6nc7c(F)c(F)ccc7[nH]6)c5)cnc34)sn2)CC1
InChIInChI=1S/C29H30F2N10OS/c1-17-12-41-23(19-10-33-40(13-19)15-24-35-22-4-3-21(30)26(31)27(22)36-24)11-32-29(41)28(34-17)37-25-9-20(38-43-25)14-39-7-5-18(6-8-39)16-42-2/h3-4,9-13,18H,5-8,14-16H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyXJRTVXDRWPMUME-UHFFFAOYSA-N
MW604.69 g/mol
LogP5.16
Rot. Bonds9

About N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine

N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine (PubChem CID 59503616) has the molecular formula C29H30F2N10OS and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine.

Molecular Properties

Compound NameN-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine
PubChem CID59503616
Molecular FormulaC29H30F2N10OS
Molecular Weight604.69 g/mol
Exact Mass604.23
IUPAC NameN-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine
SMILESCOCC1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cnn(Cc6nc7c(F)c(F)ccc7[nH]6)c5)cnc34)sn2)CC1
InChIInChI=1S/C29H30F2N10OS/c1-17-12-41-23(19-10-33-40(13-19)15-24-35-22-4-3-21(30)26(31)27(22)36-24)11-32-29(41)28(34-17)37-25-9-20(38-43-25)14-39-7-5-18(6-8-39)16-42-2/h3-4,9-13,18H,5-8,14-16H2,1-2H3,(H,34,37)(H,35,36)
InChIKeyXJRTVXDRWPMUME-UHFFFAOYSA-N
XLogP5.16
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
The IUPAC name of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine (CID 59503616) is N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine.
What is the SMILES notation for N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
The canonical SMILES for N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine is COCC1CCN(Cc2cc(Nc3nc(C)cn4c(-c5cnn(Cc6nc7c(F)c(F)ccc7[nH]6)c5)cnc34)sn2)CC1.
What is the InChIKey of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
The InChIKey is XJRTVXDRWPMUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N10OS/c1-17-12-41-23(19-10-33-40(13-19)15-24-35-22-4-3-21(30)26(31)27(22)36-24)11-32-29(41)28(34-17)37-25-9-20(38-43-25)14-39-7-5-18(6-8-39)16-42-2/h3-4,9-13,18H,5-8,14-16H2,1-2H3,(H,34,37)(H,35,36).
What are the key properties of N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine?
N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine has a molecular weight of 604.69 g/mol, XLogP of 5.16, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]-3-[[4-(methoxymethyl)piperidin-1-yl]methyl]-1,2-thiazol-5-amine is sourced from PubChem (CID 59503616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).