4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

C25H32N6O — CID 92556274

IUPAC4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESCOc1cc(C)ccc1CN1CCC[C@@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C25H32N6O/c1-18-7-8-19(23(14-18)32-2)16-30-11-5-6-20(17-30)24-21(15-27-29-24)22-9-10-26-25(28-22)31-12-3-4-13-31/h7-10,14-15,20H,3-6,11-13,16-17H2,1-2H3,(H,27,29)/t20-/m1/s1
InChIKeyIVEKBJLYLDIVRD-HXUWFJFHSA-N
MW432.57 g/mol
LogP4.16
Rot. Bonds6

About 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 92556274) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID92556274
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESCOc1cc(C)ccc1CN1CCC[C@@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1
InChIInChI=1S/C25H32N6O/c1-18-7-8-19(23(14-18)32-2)16-30-11-5-6-20(17-30)24-21(15-27-29-24)22-9-10-26-25(28-22)31-12-3-4-13-31/h7-10,14-15,20H,3-6,11-13,16-17H2,1-2H3,(H,27,29)/t20-/m1/s1
InChIKeyIVEKBJLYLDIVRD-HXUWFJFHSA-N
XLogP4.16
TPSA70.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

4-[5-[(3S)-1-[(2-fluorophenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92572816
2-(4-methylphenyl)-1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]ethanone
CID 110224791
4-[5-[(3S)-1-(2-phenylethyl)piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 92574725
4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
CID 93240387
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-[(2,4,5-trimethoxyphenyl)methyl]piperidine
CID 45238720
(3S)-1-[(2,6-dimethoxyphenyl)methyl]-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine
CID 29087992
1-[3-[4-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-thiophen-2-ylethanone
CID 110224806
(3R)-1-[(2,4-dimethoxyphenyl)methyl]-3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidine
CID 42275447
1-[(3S)-3-[4-[2-[(2-methoxy-4-methylphenyl)methylamino]-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]ethanone
CID 124996091
3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidine
CID 45240609
2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-4-amine
CID 95197091
2-[(3R)-1-[(2-methoxy-5-methylphenyl)methyl]piperidin-3-yl]pyrazine
CID 95833193

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (CID 92556274) is 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is COc1cc(C)ccc1CN1CCC[C@@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1.
What is the InChIKey of 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is IVEKBJLYLDIVRD-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N6O/c1-18-7-8-19(23(14-18)32-2)16-30-11-5-6-20(17-30)24-21(15-27-29-24)22-9-10-26-25(28-22)31-12-3-4-13-31/h7-10,14-15,20H,3-6,11-13,16-17H2,1-2H3,(H,27,29)/t20-/m1/s1.
What are the key properties of 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 432.57 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-1-[(2-methoxy-4-methylphenyl)methyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 92556274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).