[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol

C30H32F2N10OS — CID 59503812

IUPAC[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol
SMILESCCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(Cc5nc6c(F)c(F)ccc6[nH]5)c4)cnc23)sn1)C1(CO)CCCC1
InChIInChI=1S/C30H32F2N10OS/c1-3-40(30(17-43)8-4-5-9-30)15-20-10-25(44-39-20)38-28-29-33-12-23(42(29)13-18(2)35-28)19-11-34-41(14-19)16-24-36-22-7-6-21(31)26(32)27(22)37-24/h6-7,10-14,43H,3-5,8-9,15-17H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyCNKDGHWIADAWOH-UHFFFAOYSA-N
MW618.72 g/mol
LogP5.43
Rot. Bonds10

About [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol

[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol (PubChem CID 59503812) has the molecular formula C30H32F2N10OS and a molecular weight of 618.72 g/mol. Its IUPAC name is [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol.

Molecular Properties

Compound Name[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol
PubChem CID59503812
Molecular FormulaC30H32F2N10OS
Molecular Weight618.72 g/mol
Exact Mass618.24
IUPAC Name[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol
SMILESCCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(Cc5nc6c(F)c(F)ccc6[nH]5)c4)cnc23)sn1)C1(CO)CCCC1
InChIInChI=1S/C30H32F2N10OS/c1-3-40(30(17-43)8-4-5-9-30)15-20-10-25(44-39-20)38-28-29-33-12-23(42(29)13-18(2)35-28)19-11-34-41(14-19)16-24-36-22-7-6-21(31)26(32)27(22)37-24/h6-7,10-14,43H,3-5,8-9,15-17H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyCNKDGHWIADAWOH-UHFFFAOYSA-N
XLogP5.43
TPSA125.08 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500618.72
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol?
The IUPAC name of [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol (CID 59503812) is [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol.
What is the SMILES notation for [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol?
The canonical SMILES for [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol is CCN(Cc1cc(Nc2nc(C)cn3c(-c4cnn(Cc5nc6c(F)c(F)ccc6[nH]5)c4)cnc23)sn1)C1(CO)CCCC1.
What is the InChIKey of [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol?
The InChIKey is CNKDGHWIADAWOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32F2N10OS/c1-3-40(30(17-43)8-4-5-9-30)15-20-10-25(44-39-20)38-28-29-33-12-23(42(29)13-18(2)35-28)19-11-34-41(14-19)16-24-36-22-7-6-21(31)26(32)27(22)37-24/h6-7,10-14,43H,3-5,8-9,15-17H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol?
[1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol has a molecular weight of 618.72 g/mol, XLogP of 5.43, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[5-[[3-[1-[(4,5-difluoro-1H-benzimidazol-2-yl)methyl]pyrazol-4-yl]-6-methylimidazo[1,2-a]pyrazin-8-yl]amino]-1,2-thiazol-3-yl]methyl-ethylamino]cyclopentyl]methanol is sourced from PubChem (CID 59503812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).