cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile

C28H30F3N5OS — CID 156737324

About cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile

cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile (PubChem CID 156737324) has the molecular formula C28H30F3N5OS and a molecular weight of 541.64 g/mol. Its IUPAC name is cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile.

Molecular Properties

• Compound Name: cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile
• PubChem CID: 156737324
• Molecular Formula: C28H30F3N5OS
• Molecular Weight: 541.64 g/mol
• Exact Mass: 541.21
• IUPAC Name: cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile
• SMILES: C[C@@H](Cc1ncnc2c1cc(C1(C#N)CC3(CSC3)C1)c(=O)n2C)c1cccc(C(F)F)c1F.NC1CC1
• InChI: InChI=1S/C25H23F3N4OS.C3H7N/c1-14(15-4-3-5-16(20(15)26)21(27)28)6-19-17-7-18(23(33)32(2)22(17)31-13-30-19)25(10-29)8-24(9-25)11-34-12-24;4-3-1-2-3/h3-5,7,13-14,21H,6,8-9,11-12H2,1-2H3;3H,1-2,4H2/t14-;/m0./s1
• InChIKey: UTRFQFYFBZCAAT-UQKRIMTDSA-N
• XLogP: 5.15
• TPSA: 97.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile?

The IUPAC name of cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile (CID 156737324) is cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile.

What is the SMILES notation for cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile?

The canonical SMILES for cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile is C[C@@H](Cc1ncnc2c1cc(C1(C#N)CC3(CSC3)C1)c(=O)n2C)c1cccc(C(F)F)c1F.NC1CC1.

What is the InChIKey of cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile?

The InChIKey is UTRFQFYFBZCAAT-UQKRIMTDSA-N. The full InChI is InChI=1S/C25H23F3N4OS.C3H7N/c1-14(15-4-3-5-16(20(15)26)21(27)28)6-19-17-7-18(23(33)32(2)22(17)31-13-30-19)25(10-29)8-24(9-25)11-34-12-24;4-3-1-2-3/h3-5,7,13-14,21H,6,8-9,11-12H2,1-2H3;3H,1-2,4H2/t14-;/m0./s1.

What are the key properties of cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile?

cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile has a molecular weight of 541.64 g/mol, XLogP of 5.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopropanamine;6-[4-[(2S)-2-[3-(difluoromethyl)-2-fluorophenyl]propyl]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2-thiaspiro[3.3]heptane-6-carbonitrile is sourced from PubChem (CID 156737324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).