(2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C25H30Cl2FN5O — CID 143607001

About (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 143607001) has the molecular formula C25H30Cl2FN5O and a molecular weight of 506.45 g/mol. Its IUPAC name is (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
• PubChem CID: 143607001
• Molecular Formula: C25H30Cl2FN5O
• Molecular Weight: 506.45 g/mol
• Exact Mass: 505.18
• IUPAC Name: (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
• SMILES: CC1CC(F)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)c(Cl)c4)CC3)c21
• InChI: InChI=1S/C25H30Cl2FN5O/c1-15-10-21(28)23-22(15)24(31-14-30-23)32-6-8-33(9-7-32)25(34)18(13-29-12-16-2-3-16)17-4-5-19(26)20(27)11-17/h4-5,11,14-16,18,21,29H,2-3,6-10,12-13H2,1H3/t15?,18-,21?/m1/s1
• InChIKey: ZQTNLEACERMVJL-BPVAQJAMSA-N
• XLogP: 4.73
• TPSA: 61.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.45
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The IUPAC name of (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 143607001) is (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

What is the SMILES notation for (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The canonical SMILES for (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC1CC(F)c2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(Cl)c(Cl)c4)CC3)c21.

What is the InChIKey of (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

The InChIKey is ZQTNLEACERMVJL-BPVAQJAMSA-N. The full InChI is InChI=1S/C25H30Cl2FN5O/c1-15-10-21(28)23-22(15)24(31-14-30-23)32-6-8-33(9-7-32)25(34)18(13-29-12-16-2-3-16)17-4-5-19(26)20(27)11-17/h4-5,11,14-16,18,21,29H,2-3,6-10,12-13H2,1H3/t15?,18-,21?/m1/s1.

What are the key properties of (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?

(2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 506.45 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(cyclopropylmethylamino)-2-(3,4-dichlorophenyl)-1-[4-(7-fluoro-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 143607001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).