[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C30H35FN6O4S — CID 171743740

IUPAC[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C30H35FN6O4S/c1-42(39,40)37-12-10-36(11-13-37)30(38)28-18-24(20-32-27-19-26(27)21-2-6-23(31)7-3-21)33-29(34-28)22-4-8-25(9-5-22)35-14-16-41-17-15-35/h2-9,18,26-27,32H,10-17,19-20H2,1H3/t26-,27+/m0/s1
InChIKeyBEKRJQBOGNDYCG-RRPNLBNLSA-N
MW594.71 g/mol
LogP2.48
Rot. Bonds8

About [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 171743740) has the molecular formula C30H35FN6O4S and a molecular weight of 594.71 g/mol. Its IUPAC name is [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID171743740
Molecular FormulaC30H35FN6O4S
Molecular Weight594.71 g/mol
Exact Mass594.24
IUPAC Name[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(N4CCOCC4)cc3)n2)CC1
InChIInChI=1S/C30H35FN6O4S/c1-42(39,40)37-12-10-36(11-13-37)30(38)28-18-24(20-32-27-19-26(27)21-2-6-23(31)7-3-21)33-29(34-28)22-4-8-25(9-5-22)35-14-16-41-17-15-35/h2-9,18,26-27,32H,10-17,19-20H2,1H3/t26-,27+/m0/s1
InChIKeyBEKRJQBOGNDYCG-RRPNLBNLSA-N
XLogP2.48
TPSA107.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.71
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 171743740) is [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)c2cc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)nc(-c3ccc(N4CCOCC4)cc3)n2)CC1.
What is the InChIKey of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is BEKRJQBOGNDYCG-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H35FN6O4S/c1-42(39,40)37-12-10-36(11-13-37)30(38)28-18-24(20-32-27-19-26(27)21-2-6-23(31)7-3-21)33-29(34-28)22-4-8-25(9-5-22)35-14-16-41-17-15-35/h2-9,18,26-27,32H,10-17,19-20H2,1H3/t26-,27+/m0/s1.
What are the key properties of [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 594.71 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(4-morpholin-4-ylphenyl)pyrimidin-4-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 171743740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).