7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide

C32H39F2N9O3 — CID 153272819

IUPAC7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)15-23(16-26(31)43)30-25(34)18-36-32(39-30)38-27-10-9-22(17-35-27)19-41-11-13-42(14-12-41)29(45)8-6-4-5-7-28(44)40-46/h9-10,15-18,20,46H,4-8,11-14,19H2,1-3H3,(H,40,44)(H,35,36,38,39)
InChIKeyWXLUSCKDJFQSTP-UHFFFAOYSA-N
MW635.72 g/mol
LogP4.90
Rot. Bonds12

About 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide

7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide (PubChem CID 153272819) has the molecular formula C32H39F2N9O3 and a molecular weight of 635.72 g/mol. Its IUPAC name is 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide.

Molecular Properties

Compound Name7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide
PubChem CID153272819
Molecular FormulaC32H39F2N9O3
Molecular Weight635.72 g/mol
Exact Mass635.31
IUPAC Name7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)15-23(16-26(31)43)30-25(34)18-36-32(39-30)38-27-10-9-22(17-35-27)19-41-11-13-42(14-12-41)29(45)8-6-4-5-7-28(44)40-46/h9-10,15-18,20,46H,4-8,11-14,19H2,1-3H3,(H,40,44)(H,35,36,38,39)
InChIKeyWXLUSCKDJFQSTP-UHFFFAOYSA-N
XLogP4.90
TPSA141.40 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.72
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide?
The IUPAC name of 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide (CID 153272819) is 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide.
What is the SMILES notation for 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide?
The canonical SMILES for 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCN(C(=O)CCCCCC(=O)NO)CC5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide?
The InChIKey is WXLUSCKDJFQSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39F2N9O3/c1-20(2)43-21(3)37-31-24(33)15-23(16-26(31)43)30-25(34)18-36-32(39-30)38-27-10-9-22(17-35-27)19-41-11-13-42(14-12-41)29(45)8-6-4-5-7-28(44)40-46/h9-10,15-18,20,46H,4-8,11-14,19H2,1-3H3,(H,40,44)(H,35,36,38,39).
What are the key properties of 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide?
7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide has a molecular weight of 635.72 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]piperazin-1-yl]-N-hydroxy-7-oxoheptanamide is sourced from PubChem (CID 153272819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).