2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C28H22N6O2 — CID 71291796

IUPAC2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)C1=Cc2cccc(-c3ccc(=O)[nH]c3)c2C(=O)C1c1ccccc1
InChIInChI=1S/C28H22N6O2/c1-16(33-27-20(13-29)15-32-28(30)34-27)22-12-18-8-5-9-21(19-10-11-23(35)31-14-19)25(18)26(36)24(22)17-6-3-2-4-7-17/h2-12,14-16,24H,1H3,(H,31,35)(H3,30,32,33,34)/t16-,24?/m0/s1
InChIKeyXFAQGDWQBFUREG-FXIRQEPWSA-N
MW474.52 g/mol
LogP4.15
Rot. Bonds5

About 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 71291796) has the molecular formula C28H22N6O2 and a molecular weight of 474.52 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID71291796
Molecular FormulaC28H22N6O2
Molecular Weight474.52 g/mol
Exact Mass474.18
IUPAC Name2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESC[C@H](Nc1nc(N)ncc1C#N)C1=Cc2cccc(-c3ccc(=O)[nH]c3)c2C(=O)C1c1ccccc1
InChIInChI=1S/C28H22N6O2/c1-16(33-27-20(13-29)15-32-28(30)34-27)22-12-18-8-5-9-21(19-10-11-23(35)31-14-19)25(18)26(36)24(22)17-6-3-2-4-7-17/h2-12,14-16,24H,1H3,(H,31,35)(H3,30,32,33,34)/t16-,24?/m0/s1
InChIKeyXFAQGDWQBFUREG-FXIRQEPWSA-N
XLogP4.15
TPSA137.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.52
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 71291796) is 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is C[C@H](Nc1nc(N)ncc1C#N)C1=Cc2cccc(-c3ccc(=O)[nH]c3)c2C(=O)C1c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is XFAQGDWQBFUREG-FXIRQEPWSA-N. The full InChI is InChI=1S/C28H22N6O2/c1-16(33-27-20(13-29)15-32-28(30)34-27)22-12-18-8-5-9-21(19-10-11-23(35)31-14-19)25(18)26(36)24(22)17-6-3-2-4-7-17/h2-12,14-16,24H,1H3,(H,31,35)(H3,30,32,33,34)/t16-,24?/m0/s1.
What are the key properties of 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 474.52 g/mol, XLogP of 4.15, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-[4-oxo-5-(6-oxo-1H-pyridin-3-yl)-3-phenyl-3H-naphthalen-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 71291796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).