2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide

C23H31N7O2 — CID 140613338

IUPAC2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2cnn(C3C4CC5CC3CC(O)(C5)C4)c2)CCN1c1nccc(C(N)=O)n1
InChIInChI=1S/C23H31N7O2/c1-14-12-28(4-5-29(14)22-25-3-2-19(27-22)21(24)31)18-11-26-30(13-18)20-16-6-15-7-17(20)10-23(32,8-15)9-16/h2-3,11,13-17,20,32H,4-10,12H2,1H3,(H2,24,31)/t14-,15?,16?,17?,20?,23?/m1/s1
InChIKeyLBHGIVQRSVEDRU-CLPWPPCMSA-N
MW437.55 g/mol
LogP1.60
Rot. Bonds4

About 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide

2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide (PubChem CID 140613338) has the molecular formula C23H31N7O2 and a molecular weight of 437.55 g/mol. Its IUPAC name is 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
PubChem CID140613338
Molecular FormulaC23H31N7O2
Molecular Weight437.55 g/mol
Exact Mass437.25
IUPAC Name2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide
SMILESC[C@@H]1CN(c2cnn(C3C4CC5CC3CC(O)(C5)C4)c2)CCN1c1nccc(C(N)=O)n1
InChIInChI=1S/C23H31N7O2/c1-14-12-28(4-5-29(14)22-25-3-2-19(27-22)21(24)31)18-11-26-30(13-18)20-16-6-15-7-17(20)10-23(32,8-15)9-16/h2-3,11,13-17,20,32H,4-10,12H2,1H3,(H2,24,31)/t14-,15?,16?,17?,20?,23?/m1/s1
InChIKeyLBHGIVQRSVEDRU-CLPWPPCMSA-N
XLogP1.60
TPSA113.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.55
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide (CID 140613338) is 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide is C[C@@H]1CN(c2cnn(C3C4CC5CC3CC(O)(C5)C4)c2)CCN1c1nccc(C(N)=O)n1.
What is the InChIKey of 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is LBHGIVQRSVEDRU-CLPWPPCMSA-N. The full InChI is InChI=1S/C23H31N7O2/c1-14-12-28(4-5-29(14)22-25-3-2-19(27-22)21(24)31)18-11-26-30(13-18)20-16-6-15-7-17(20)10-23(32,8-15)9-16/h2-3,11,13-17,20,32H,4-10,12H2,1H3,(H2,24,31)/t14-,15?,16?,17?,20?,23?/m1/s1.
What are the key properties of 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide?
2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 437.55 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-4-[1-(5-hydroxy-2-adamantyl)pyrazol-4-yl]-2-methylpiperazin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 140613338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).