4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

C25H32N6 — CID 93240387

IUPAC4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESC[C@@H](CN1CCC[C@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1)c1ccccc1
InChIInChI=1S/C25H32N6/c1-19(20-8-3-2-4-9-20)17-30-13-7-10-21(18-30)24-22(16-27-29-24)23-11-12-26-25(28-23)31-14-5-6-15-31/h2-4,8-9,11-12,16,19,21H,5-7,10,13-15,17-18H2,1H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyCEINOHUHQWQGIA-FPOVZHCZSA-N
MW416.57 g/mol
LogP4.45
Rot. Bonds6

About 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine

4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (PubChem CID 93240387) has the molecular formula C25H32N6 and a molecular weight of 416.57 g/mol. Its IUPAC name is 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.

Molecular Properties

Compound Name4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
PubChem CID93240387
Molecular FormulaC25H32N6
Molecular Weight416.57 g/mol
Exact Mass416.27
IUPAC Name4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine
SMILESC[C@@H](CN1CCC[C@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1)c1ccccc1
InChIInChI=1S/C25H32N6/c1-19(20-8-3-2-4-9-20)17-30-13-7-10-21(18-30)24-22(16-27-29-24)23-11-12-26-25(28-23)31-14-5-6-15-31/h2-4,8-9,11-12,16,19,21H,5-7,10,13-15,17-18H2,1H3,(H,27,29)/t19-,21-/m0/s1
InChIKeyCEINOHUHQWQGIA-FPOVZHCZSA-N
XLogP4.45
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The IUPAC name of 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine (CID 93240387) is 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine.
What is the SMILES notation for 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The canonical SMILES for 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is C[C@@H](CN1CCC[C@H](c2[nH]ncc2-c2ccnc(N3CCCC3)n2)C1)c1ccccc1.
What is the InChIKey of 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
The InChIKey is CEINOHUHQWQGIA-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32N6/c1-19(20-8-3-2-4-9-20)17-30-13-7-10-21(18-30)24-22(16-27-29-24)23-11-12-26-25(28-23)31-14-5-6-15-31/h2-4,8-9,11-12,16,19,21H,5-7,10,13-15,17-18H2,1H3,(H,27,29)/t19-,21-/m0/s1.
What are the key properties of 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine?
4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine has a molecular weight of 416.57 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-1-[(2R)-2-phenylpropyl]piperidin-3-yl]-1H-pyrazol-4-yl]-2-pyrrolidin-1-ylpyrimidine is sourced from PubChem (CID 93240387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).