2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C33H41F2N7O6 — CID 175127462

About 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 175127462) has the molecular formula C33H41F2N7O6 and a molecular weight of 669.73 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• PubChem CID: 175127462
• Molecular Formula: C33H41F2N7O6
• Molecular Weight: 669.73 g/mol
• Exact Mass: 669.31
• IUPAC Name: 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
• SMILES: CCN1CCC(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.O=C(O)C(O)C(O)C(=O)O
• InChI: InChI=1S/C29H35F2N7.C4H6O6/c1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;5-1(3(7)8)2(6)4(9)10/h7-8,13-18,20H,6,9-12H2,1-5H3,(H,32,33,35,36);1-2,5-6H,(H,7,8)(H,9,10)
• InChIKey: SYHCACLCKMXQRC-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 186.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.73
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The IUPAC name of 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 175127462) is 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is CCN1CCC(C(C)c2ccc(Nc3ncc(F)c(-c4cc(F)c5nc(C)n(C(C)C)c5c4)n3)nc2)CC1.O=C(O)C(O)C(O)C(=O)O.

What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

The InChIKey is SYHCACLCKMXQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F2N7.C4H6O6/c1-6-37-11-9-20(10-12-37)18(4)21-7-8-26(32-15-21)35-29-33-16-24(31)27(36-29)22-13-23(30)28-25(14-22)38(17(2)3)19(5)34-28;5-1(3(7)8)2(6)4(9)10/h7-8,13-18,20H,6,9-12H2,1-5H3,(H,32,33,35,36);1-2,5-6H,(H,7,8)(H,9,10).

What are the key properties of 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?

2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 669.73 g/mol, XLogP of 4.51, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dihydroxybutanedioic acid;N-[5-[1-(1-ethylpiperidin-4-yl)ethyl]-2-pyridinyl]-5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 175127462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).