6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

C30H37F2N7 — CID 135162566

IUPAC6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
SMILESCc1nc2c(F)cc(C3=CC(CCc4ncc(N5CCN(CC6CC6)CC5)cn4)NC=C3F)cc2n1C(C)C
InChIInChI=1S/C30H37F2N7/c1-19(2)39-20(3)36-30-26(31)12-22(13-28(30)39)25-14-23(33-17-27(25)32)6-7-29-34-15-24(16-35-29)38-10-8-37(9-11-38)18-21-4-5-21/h12-17,19,21,23,33H,4-11,18H2,1-3H3
InChIKeyHKPFSSJMLHOTCN-UHFFFAOYSA-N
MW533.67 g/mol
LogP5.19
Rot. Bonds8

About 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole

6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole (PubChem CID 135162566) has the molecular formula C30H37F2N7 and a molecular weight of 533.67 g/mol. Its IUPAC name is 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole.

Molecular Properties

Compound Name6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
PubChem CID135162566
Molecular FormulaC30H37F2N7
Molecular Weight533.67 g/mol
Exact Mass533.31
IUPAC Name6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole
SMILESCc1nc2c(F)cc(C3=CC(CCc4ncc(N5CCN(CC6CC6)CC5)cn4)NC=C3F)cc2n1C(C)C
InChIInChI=1S/C30H37F2N7/c1-19(2)39-20(3)36-30-26(31)12-22(13-28(30)39)25-14-23(33-17-27(25)32)6-7-29-34-15-24(16-35-29)38-10-8-37(9-11-38)18-21-4-5-21/h12-17,19,21,23,33H,4-11,18H2,1-3H3
InChIKeyHKPFSSJMLHOTCN-UHFFFAOYSA-N
XLogP5.19
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?
The IUPAC name of 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole (CID 135162566) is 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole.
What is the SMILES notation for 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?
The canonical SMILES for 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole is Cc1nc2c(F)cc(C3=CC(CCc4ncc(N5CCN(CC6CC6)CC5)cn4)NC=C3F)cc2n1C(C)C.
What is the InChIKey of 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?
The InChIKey is HKPFSSJMLHOTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7/c1-19(2)39-20(3)36-30-26(31)12-22(13-28(30)39)25-14-23(33-17-27(25)32)6-7-29-34-15-24(16-35-29)38-10-8-37(9-11-38)18-21-4-5-21/h12-17,19,21,23,33H,4-11,18H2,1-3H3.
What are the key properties of 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole?
6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole has a molecular weight of 533.67 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[2-[5-[4-(cyclopropylmethyl)piperazin-1-yl]pyrimidin-2-yl]ethyl]-5-fluoro-1,2-dihydropyridin-4-yl]-4-fluoro-2-methyl-1-propan-2-ylbenzimidazole is sourced from PubChem (CID 135162566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).