2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

C29H31F2N11O2 — CID 150353429

IUPAC2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCN(C)c5ncc(C(=O)NO)cn5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H31F2N11O2/c1-16(2)42-17(3)36-26-21(30)10-18(11-23(26)42)25-22(31)15-33-28(38-25)37-24-7-6-20(14-32-24)40(4)8-9-41(5)29-34-12-19(13-35-29)27(43)39-44/h6-7,10-16,44H,8-9H2,1-5H3,(H,39,43)(H,32,33,37,38)
InChIKeyGUFIBSRJEPXYPB-UHFFFAOYSA-N
MW603.64 g/mol
LogP4.28
Rot. Bonds10

About 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide

2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 150353429) has the molecular formula C29H31F2N11O2 and a molecular weight of 603.64 g/mol. Its IUPAC name is 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
PubChem CID150353429
Molecular FormulaC29H31F2N11O2
Molecular Weight603.64 g/mol
Exact Mass603.26
IUPAC Name2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCN(C)c5ncc(C(=O)NO)cn5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C29H31F2N11O2/c1-16(2)42-17(3)36-26-21(30)10-18(11-23(26)42)25-22(31)15-33-28(38-25)37-24-7-6-20(14-32-24)40(4)8-9-41(5)29-34-12-19(13-35-29)27(43)39-44/h6-7,10-16,44H,8-9H2,1-5H3,(H,39,43)(H,32,33,37,38)
InChIKeyGUFIBSRJEPXYPB-UHFFFAOYSA-N
XLogP4.28
TPSA150.11 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide (CID 150353429) is 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(N(C)CCN(C)c5ncc(C(=O)NO)cn5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is GUFIBSRJEPXYPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F2N11O2/c1-16(2)42-17(3)36-26-21(30)10-18(11-23(26)42)25-22(31)15-33-28(38-25)37-24-7-6-20(14-32-24)40(4)8-9-41(5)29-34-12-19(13-35-29)27(43)39-44/h6-7,10-16,44H,8-9H2,1-5H3,(H,39,43)(H,32,33,37,38).
What are the key properties of 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide?
2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 603.64 g/mol, XLogP of 4.28, 10 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]-methylamino]ethyl-methylamino]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 150353429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).