(3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

C27H25N5O — CID 155500849

IUPAC(3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)C[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C27H25N5O/c33-26-18-31(17-22(26)12-21-10-11-28-25-9-5-4-8-23(21)25)15-19-13-29-27-24(14-30-32(27)16-19)20-6-2-1-3-7-20/h1-11,13-14,16,22,26,33H,12,15,17-18H2/t22-,26-/m1/s1
InChIKeyZDZVVEZWLJMDHV-ATIYNZHBSA-N
MW435.53 g/mol
LogP3.98
Rot. Bonds5

About (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol

(3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (PubChem CID 155500849) has the molecular formula C27H25N5O and a molecular weight of 435.53 g/mol. Its IUPAC name is (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
PubChem CID155500849
Molecular FormulaC27H25N5O
Molecular Weight435.53 g/mol
Exact Mass435.21
IUPAC Name(3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol
SMILESO[C@@H]1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)C[C@H]1Cc1ccnc2ccccc12
InChIInChI=1S/C27H25N5O/c33-26-18-31(17-22(26)12-21-10-11-28-25-9-5-4-8-23(21)25)15-19-13-29-27-24(14-30-32(27)16-19)20-6-2-1-3-7-20/h1-11,13-14,16,22,26,33H,12,15,17-18H2/t22-,26-/m1/s1
InChIKeyZDZVVEZWLJMDHV-ATIYNZHBSA-N
XLogP3.98
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol (CID 155500849) is (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is O[C@@H]1CN(Cc2cnc3c(-c4ccccc4)cnn3c2)C[C@H]1Cc1ccnc2ccccc12.
What is the InChIKey of (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
The InChIKey is ZDZVVEZWLJMDHV-ATIYNZHBSA-N. The full InChI is InChI=1S/C27H25N5O/c33-26-18-31(17-22(26)12-21-10-11-28-25-9-5-4-8-23(21)25)15-19-13-29-27-24(14-30-32(27)16-19)20-6-2-1-3-7-20/h1-11,13-14,16,22,26,33H,12,15,17-18H2/t22-,26-/m1/s1.
What are the key properties of (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol?
(3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol has a molecular weight of 435.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]-4-(quinolin-4-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 155500849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).