MNCPLQJMIMLZGV-UHFFFAOYSA-N

C₃₇H₂₈ClF₆N₁₃O — CID 159614499

About MNCPLQJMIMLZGV-UHFFFAOYSA-N

MNCPLQJMIMLZGV-UHFFFAOYSA-N (PubChem CID 159614499) has the molecular formula C₃₇H₂₈ClF₆N₁₃O and a molecular weight of 820.16 g/mol. Its IUPAC name is 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: MNCPLQJMIMLZGV-UHFFFAOYSA-N
• PubChem CID: 159614499
• Molecular Formula: C₃₇H₂₈ClF₆N₁₃O
• Molecular Weight: 820.16 g/mol
• Exact Mass: 819.21
• IUPAC Name: 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine
• SMILES: Cc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncc(F)cn2c1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C19H15ClF2N6O.C18H13F4N7/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-9-15(29-8-11(19)7-24-17(29)25-9)16-27-13(23)6-14(28-16)26-12-4-2-10(3-5-12)18(20,21)22/h2-9,18H,1H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,26,27,28)
• InChIKey: MNCPLQJMIMLZGV-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 184.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	820.16
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of MNCPLQJMIMLZGV-UHFFFAOYSA-N?

The IUPAC name of MNCPLQJMIMLZGV-UHFFFAOYSA-N (CID 159614499) is 2-(5-chloro-2-methylbenzimidazol-1-yl)-4-N-[4-(difluoromethoxy)phenyl]pyrimidine-4,6-diamine;2-(6-fluoro-2-methylimidazo[1,2-a]pyrimidin-3-yl)-4-N-[4-(trifluoromethyl)phenyl]pyrimidine-4,6-diamine.

What is the SMILES notation for MNCPLQJMIMLZGV-UHFFFAOYSA-N?

The canonical SMILES for MNCPLQJMIMLZGV-UHFFFAOYSA-N is Cc1nc2cc(Cl)ccc2n1-c1nc(N)cc(Nc2ccc(OC(F)F)cc2)n1.Cc1nc2ncc(F)cn2c1-c1nc(N)cc(Nc2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of MNCPLQJMIMLZGV-UHFFFAOYSA-N?

The InChIKey is MNCPLQJMIMLZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N6O.C18H13F4N7/c1-10-24-14-8-11(20)2-7-15(14)28(10)19-26-16(23)9-17(27-19)25-12-3-5-13(6-4-12)29-18(21)22;1-9-15(29-8-11(19)7-24-17(29)25-9)16-27-13(23)6-14(28-16)26-12-4-2-10(3-5-12)18(20,21)22/h2-9,18H,1H3,(H3,23,25,26,27);2-8H,1H3,(H3,23,26,27,28).

What are the key properties of MNCPLQJMIMLZGV-UHFFFAOYSA-N?

MNCPLQJMIMLZGV-UHFFFAOYSA-N has a molecular weight of 820.16 g/mol, XLogP of 8.68, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for MNCPLQJMIMLZGV-UHFFFAOYSA-N is sourced from PubChem (CID 159614499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159614499 — identifiers, structure, computed properties (public domain)

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