5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide

C25H23N7O2 — CID 121486038

IUPAC5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
SMILESC=C1NC(=O)NC(C(=O)N[C@H](C)c2cccc(-c3cnn(Cc4ccccc4C#N)c3)c2)=C1N
InChIInChI=1S/C25H23N7O2/c1-15(29-24(33)23-22(27)16(2)30-25(34)31-23)17-8-5-9-18(10-17)21-12-28-32(14-21)13-20-7-4-3-6-19(20)11-26/h3-10,12,14-15H,2,13,27H2,1H3,(H,29,33)(H2,30,31,34)/t15-/m1/s1
InChIKeyLYOZECRDCPVIDS-OAHLLOKOSA-N
MW453.51 g/mol
LogP2.64
Rot. Bonds6

About 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide

5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide (PubChem CID 121486038) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
PubChem CID121486038
Molecular FormulaC25H23N7O2
Molecular Weight453.51 g/mol
Exact Mass453.19
IUPAC Name5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide
SMILESC=C1NC(=O)NC(C(=O)N[C@H](C)c2cccc(-c3cnn(Cc4ccccc4C#N)c3)c2)=C1N
InChIInChI=1S/C25H23N7O2/c1-15(29-24(33)23-22(27)16(2)30-25(34)31-23)17-8-5-9-18(10-17)21-12-28-32(14-21)13-20-7-4-3-6-19(20)11-26/h3-10,12,14-15H,2,13,27H2,1H3,(H,29,33)(H2,30,31,34)/t15-/m1/s1
InChIKeyLYOZECRDCPVIDS-OAHLLOKOSA-N
XLogP2.64
TPSA137.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide (CID 121486038) is 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide is C=C1NC(=O)NC(C(=O)N[C@H](C)c2cccc(-c3cnn(Cc4ccccc4C#N)c3)c2)=C1N.
What is the InChIKey of 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
The InChIKey is LYOZECRDCPVIDS-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-15(29-24(33)23-22(27)16(2)30-25(34)31-23)17-8-5-9-18(10-17)21-12-28-32(14-21)13-20-7-4-3-6-19(20)11-26/h3-10,12,14-15H,2,13,27H2,1H3,(H,29,33)(H2,30,31,34)/t15-/m1/s1.
What are the key properties of 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide?
5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 2.64, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N-[(1R)-1-[3-[1-[(2-cyanophenyl)methyl]pyrazol-4-yl]phenyl]ethyl]-4-methylidene-2-oxo-1H-pyrimidine-6-carboxamide is sourced from PubChem (CID 121486038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).