2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide

C29H38FN5O3 — CID 67466682

IUPAC2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@H]1CN(c2ccc(C(C)(C)O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H38FN5O3/c1-17-16-34(24-5-4-21(12-22(24)30)28(2,3)37)8-9-35(17)27-31-7-6-23(32-27)26(36)33-25-19-10-18-11-20(25)15-29(38,13-18)14-19/h4-7,12,17-20,25,37-38H,8-11,13-16H2,1-3H3,(H,33,36)/t17-,18?,19?,20?,25?,29?/m0/s1
InChIKeyNYPBDBHHZYXQDT-JRHSQWRGSA-N
MW523.65 g/mol
LogP3.23
Rot. Bonds5

About 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide

2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (PubChem CID 67466682) has the molecular formula C29H38FN5O3 and a molecular weight of 523.65 g/mol. Its IUPAC name is 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
PubChem CID67466682
Molecular FormulaC29H38FN5O3
Molecular Weight523.65 g/mol
Exact Mass523.30
IUPAC Name2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide
SMILESC[C@H]1CN(c2ccc(C(C)(C)O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1
InChIInChI=1S/C29H38FN5O3/c1-17-16-34(24-5-4-21(12-22(24)30)28(2,3)37)8-9-35(17)27-31-7-6-23(32-27)26(36)33-25-19-10-18-11-20(25)15-29(38,13-18)14-19/h4-7,12,17-20,25,37-38H,8-11,13-16H2,1-3H3,(H,33,36)/t17-,18?,19?,20?,25?,29?/m0/s1
InChIKeyNYPBDBHHZYXQDT-JRHSQWRGSA-N
XLogP3.23
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.65
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide (CID 67466682) is 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is C[C@H]1CN(c2ccc(C(C)(C)O)cc2F)CCN1c1nccc(C(=O)NC2C3CC4CC2CC(O)(C4)C3)n1.
What is the InChIKey of 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
The InChIKey is NYPBDBHHZYXQDT-JRHSQWRGSA-N. The full InChI is InChI=1S/C29H38FN5O3/c1-17-16-34(24-5-4-21(12-22(24)30)28(2,3)37)8-9-35(17)27-31-7-6-23(32-27)26(36)33-25-19-10-18-11-20(25)15-29(38,13-18)14-19/h4-7,12,17-20,25,37-38H,8-11,13-16H2,1-3H3,(H,33,36)/t17-,18?,19?,20?,25?,29?/m0/s1.
What are the key properties of 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide?
2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide has a molecular weight of 523.65 g/mol, XLogP of 3.23, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[2-fluoro-4-(2-hydroxypropan-2-yl)phenyl]-2-methylpiperazin-1-yl]-N-(5-hydroxy-2-adamantyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 67466682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).