N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

C24H26N8O — CID 121357921

IUPACN-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1
InChIInChI=1S/C24H26N8O/c1-16(33)28-21-7-8-32(15-21)24-22(20-11-27-31(3)14-20)12-25-23(29-24)18-6-4-5-17(9-18)19-10-26-30(2)13-19/h4-6,9-14,21H,7-8,15H2,1-3H3,(H,28,33)/t21-/m1/s1
InChIKeyZGNSMUYWBZRPGX-OAQYLSRUSA-N
MW442.53 g/mol
LogP2.66
Rot. Bonds5

About N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (PubChem CID 121357921) has the molecular formula C24H26N8O and a molecular weight of 442.53 g/mol. Its IUPAC name is N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
PubChem CID121357921
Molecular FormulaC24H26N8O
Molecular Weight442.53 g/mol
Exact Mass442.22
IUPAC NameN-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1
InChIInChI=1S/C24H26N8O/c1-16(33)28-21-7-8-32(15-21)24-22(20-11-27-31(3)14-20)12-25-23(29-24)18-6-4-5-17(9-18)19-10-26-30(2)13-19/h4-6,9-14,21H,7-8,15H2,1-3H3,(H,28,33)/t21-/m1/s1
InChIKeyZGNSMUYWBZRPGX-OAQYLSRUSA-N
XLogP2.66
TPSA93.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide (CID 121357921) is N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2nc(-c3cccc(-c4cnn(C)c4)c3)ncc2-c2cnn(C)c2)C1.
What is the InChIKey of N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is ZGNSMUYWBZRPGX-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H26N8O/c1-16(33)28-21-7-8-32(15-21)24-22(20-11-27-31(3)14-20)12-25-23(29-24)18-6-4-5-17(9-18)19-10-26-30(2)13-19/h4-6,9-14,21H,7-8,15H2,1-3H3,(H,28,33)/t21-/m1/s1.
What are the key properties of N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 442.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[5-(1-methylpyrazol-4-yl)-2-[3-(1-methylpyrazol-4-yl)phenyl]pyrimidin-4-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 121357921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).