6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide

C27H29FN4O3 — CID 171743588

IUPAC6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(-c2nc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)cc(C(=O)NC3CCOCC3)n2)cc1O
InChIInChI=1S/C27H29FN4O3/c1-16-2-3-18(12-25(16)33)26-30-21(13-24(32-26)27(34)31-20-8-10-35-11-9-20)15-29-23-14-22(23)17-4-6-19(28)7-5-17/h2-7,12-13,20,22-23,29,33H,8-11,14-15H2,1H3,(H,31,34)/t22-,23+/m0/s1
InChIKeyNZIJQWNWRDZWAL-XZOQPEGZSA-N
MW476.55 g/mol
LogP3.85
Rot. Bonds7

About 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide

6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide (PubChem CID 171743588) has the molecular formula C27H29FN4O3 and a molecular weight of 476.55 g/mol. Its IUPAC name is 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide
PubChem CID171743588
Molecular FormulaC27H29FN4O3
Molecular Weight476.55 g/mol
Exact Mass476.22
IUPAC Name6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide
SMILESCc1ccc(-c2nc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)cc(C(=O)NC3CCOCC3)n2)cc1O
InChIInChI=1S/C27H29FN4O3/c1-16-2-3-18(12-25(16)33)26-30-21(13-24(32-26)27(34)31-20-8-10-35-11-9-20)15-29-23-14-22(23)17-4-6-19(28)7-5-17/h2-7,12-13,20,22-23,29,33H,8-11,14-15H2,1H3,(H,31,34)/t22-,23+/m0/s1
InChIKeyNZIJQWNWRDZWAL-XZOQPEGZSA-N
XLogP3.85
TPSA96.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The IUPAC name of 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide (CID 171743588) is 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide is Cc1ccc(-c2nc(CN[C@@H]3C[C@H]3c3ccc(F)cc3)cc(C(=O)NC3CCOCC3)n2)cc1O.
What is the InChIKey of 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide?
The InChIKey is NZIJQWNWRDZWAL-XZOQPEGZSA-N. The full InChI is InChI=1S/C27H29FN4O3/c1-16-2-3-18(12-25(16)33)26-30-21(13-24(32-26)27(34)31-20-8-10-35-11-9-20)15-29-23-14-22(23)17-4-6-19(28)7-5-17/h2-7,12-13,20,22-23,29,33H,8-11,14-15H2,1H3,(H,31,34)/t22-,23+/m0/s1.
What are the key properties of 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide?
6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide has a molecular weight of 476.55 g/mol, XLogP of 3.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]methyl]-2-(3-hydroxy-4-methylphenyl)-N-(oxan-4-yl)pyrimidine-4-carboxamide is sourced from PubChem (CID 171743588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).