2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride

C27H32ClN5O2 — CID 67023761

IUPAC2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
SMILESCC(C)C(C(=O)N(C)CCc1ccccc1)N1Cc2cc(Oc3ccccc3)ncc2N=C1N.Cl
InChIInChI=1S/C27H31N5O2.ClH/c1-19(2)25(26(33)31(3)15-14-20-10-6-4-7-11-20)32-18-21-16-24(29-17-23(21)30-27(32)28)34-22-12-8-5-9-13-22;/h4-13,16-17,19,25H,14-15,18H2,1-3H3,(H2,28,30);1H
InChIKeyKRYPKQJBCKWPIZ-UHFFFAOYSA-N
MW494.04 g/mol
LogP4.78
Rot. Bonds8

About 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride

2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride (PubChem CID 67023761) has the molecular formula C27H32ClN5O2 and a molecular weight of 494.04 g/mol. Its IUPAC name is 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride.

Molecular Properties

Compound Name2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
PubChem CID67023761
Molecular FormulaC27H32ClN5O2
Molecular Weight494.04 g/mol
Exact Mass493.22
IUPAC Name2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride
SMILESCC(C)C(C(=O)N(C)CCc1ccccc1)N1Cc2cc(Oc3ccccc3)ncc2N=C1N.Cl
InChIInChI=1S/C27H31N5O2.ClH/c1-19(2)25(26(33)31(3)15-14-20-10-6-4-7-11-20)32-18-21-16-24(29-17-23(21)30-27(32)28)34-22-12-8-5-9-13-22;/h4-13,16-17,19,25H,14-15,18H2,1-3H3,(H2,28,30);1H
InChIKeyKRYPKQJBCKWPIZ-UHFFFAOYSA-N
XLogP4.78
TPSA84.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.04
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride?
The IUPAC name of 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride (CID 67023761) is 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride.
What is the SMILES notation for 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride?
The canonical SMILES for 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride is CC(C)C(C(=O)N(C)CCc1ccccc1)N1Cc2cc(Oc3ccccc3)ncc2N=C1N.Cl.
What is the InChIKey of 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride?
The InChIKey is KRYPKQJBCKWPIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2.ClH/c1-19(2)25(26(33)31(3)15-14-20-10-6-4-7-11-20)32-18-21-16-24(29-17-23(21)30-27(32)28)34-22-12-8-5-9-13-22;/h4-13,16-17,19,25H,14-15,18H2,1-3H3,(H2,28,30);1H.
What are the key properties of 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride?
2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride has a molecular weight of 494.04 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-6-phenoxy-4H-pyrido[3,4-d]pyrimidin-3-yl)-N,3-dimethyl-N-(2-phenylethyl)butanamide;hydrochloride is sourced from PubChem (CID 67023761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).