1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine

C30H31F2N7O — CID 166123304

About 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine

1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine (PubChem CID 166123304) has the molecular formula C30H31F2N7O and a molecular weight of 543.62 g/mol. Its IUPAC name is 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine.

Molecular Properties

• Compound Name: 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine
• PubChem CID: 166123304
• Molecular Formula: C30H31F2N7O
• Molecular Weight: 543.62 g/mol
• Exact Mass: 543.26
• IUPAC Name: 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine
• SMILES: C=C(c1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C1CC1)N(C)C
• InChI: InChI=1S/C30H31F2N7O/c1-16(38(2)3)25-26(17-4-5-17)35-30-28(34-25)27(22-9-6-20(31)13-23(22)32)36-29(37-30)18-10-11-40-24(12-18)19-14-33-39(15-19)21-7-8-21/h6,9,13-15,17-18,21,24H,1,4-5,7-8,10-12H2,2-3H3/t18-,24+/m0/s1
• InChIKey: YPSAQAXIURKPBL-MHECFPHRSA-N
• XLogP: 5.94
• TPSA: 81.85 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.62
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine?

The IUPAC name of 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine (CID 166123304) is 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine.

What is the SMILES notation for 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine?

The canonical SMILES for 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine is C=C(c1nc2c(-c3ccc(F)cc3F)nc([C@H]3CCO[C@@H](c4cnn(C5CC5)c4)C3)nc2nc1C1CC1)N(C)C.

What is the InChIKey of 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine?

The InChIKey is YPSAQAXIURKPBL-MHECFPHRSA-N. The full InChI is InChI=1S/C30H31F2N7O/c1-16(38(2)3)25-26(17-4-5-17)35-30-28(34-25)27(22-9-6-20(31)13-23(22)32)36-29(37-30)18-10-11-40-24(12-18)19-14-33-39(15-19)21-7-8-21/h6,9,13-15,17-18,21,24H,1,4-5,7-8,10-12H2,2-3H3/t18-,24+/m0/s1.

What are the key properties of 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine?

1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine has a molecular weight of 543.62 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-cyclopropyl-2-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-4-(2,4-difluorophenyl)pteridin-6-yl]-N,N-dimethylethenamine is sourced from PubChem (CID 166123304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).