[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea

C22H21N7O — CID 86716626

IUPAC[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea
SMILESNC(=O)NC(CNc1nc(-c2ccncc2)nc2cnccc12)Cc1ccccc1
InChIInChI=1S/C22H21N7O/c23-22(30)27-17(12-15-4-2-1-3-5-15)13-26-21-18-8-11-25-14-19(18)28-20(29-21)16-6-9-24-10-7-16/h1-11,14,17H,12-13H2,(H3,23,27,30)(H,26,28,29)
InChIKeyXEDAMWRHPJKBBH-UHFFFAOYSA-N
MW399.46 g/mol
LogP2.78
Rot. Bonds7

About [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea

[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea (PubChem CID 86716626) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea.

Molecular Properties

Compound Name[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea
PubChem CID86716626
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC Name[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea
SMILESNC(=O)NC(CNc1nc(-c2ccncc2)nc2cnccc12)Cc1ccccc1
InChIInChI=1S/C22H21N7O/c23-22(30)27-17(12-15-4-2-1-3-5-15)13-26-21-18-8-11-25-14-19(18)28-20(29-21)16-6-9-24-10-7-16/h1-11,14,17H,12-13H2,(H3,23,27,30)(H,26,28,29)
InChIKeyXEDAMWRHPJKBBH-UHFFFAOYSA-N
XLogP2.78
TPSA118.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea?
The IUPAC name of [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea (CID 86716626) is [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea.
What is the SMILES notation for [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea?
The canonical SMILES for [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea is NC(=O)NC(CNc1nc(-c2ccncc2)nc2cnccc12)Cc1ccccc1.
What is the InChIKey of [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea?
The InChIKey is XEDAMWRHPJKBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O/c23-22(30)27-17(12-15-4-2-1-3-5-15)13-26-21-18-8-11-25-14-19(18)28-20(29-21)16-6-9-24-10-7-16/h1-11,14,17H,12-13H2,(H3,23,27,30)(H,26,28,29).
What are the key properties of [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea?
[1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea has a molecular weight of 399.46 g/mol, XLogP of 2.78, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-phenyl-3-[(2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)amino]propan-2-yl]urea is sourced from PubChem (CID 86716626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).