2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile

C29H24N6O2 — CID 123461941

IUPAC2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)c(-c4ccccc4)c(O)c23)nc1
InChIInChI=1S/C29H24N6O2/c1-17(34-28-20(14-30)15-33-29(31)35-28)23-13-19-9-6-10-22(24-12-11-21(37-2)16-32-24)26(19)27(36)25(23)18-7-4-3-5-8-18/h3-13,15-17,36H,1-2H3,(H3,31,33,34,35)
InChIKeyUSTJJYVDZYVKFK-UHFFFAOYSA-N
MW488.55 g/mol
LogP5.70
Rot. Bonds6

About 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile

2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile (PubChem CID 123461941) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile
PubChem CID123461941
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC Name2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)c(-c4ccccc4)c(O)c23)nc1
InChIInChI=1S/C29H24N6O2/c1-17(34-28-20(14-30)15-33-29(31)35-28)23-13-19-9-6-10-22(24-12-11-21(37-2)16-32-24)26(19)27(36)25(23)18-7-4-3-5-8-18/h3-13,15-17,36H,1-2H3,(H3,31,33,34,35)
InChIKeyUSTJJYVDZYVKFK-UHFFFAOYSA-N
XLogP5.70
TPSA129.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.55
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile (CID 123461941) is 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile is COc1ccc(-c2cccc3cc(C(C)Nc4nc(N)ncc4C#N)c(-c4ccccc4)c(O)c23)nc1.
What is the InChIKey of 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile?
The InChIKey is USTJJYVDZYVKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-17(34-28-20(14-30)15-33-29(31)35-28)23-13-19-9-6-10-22(24-12-11-21(37-2)16-32-24)26(19)27(36)25(23)18-7-4-3-5-8-18/h3-13,15-17,36H,1-2H3,(H3,31,33,34,35).
What are the key properties of 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile?
2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile has a molecular weight of 488.55 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[1-[4-hydroxy-5-(5-methoxy-2-pyridinyl)-3-phenylnaphthalen-2-yl]ethylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 123461941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).