6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride

C30H30ClN5O3S — CID 44532254

IUPAC6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCS(=O)(=O)CCNCc1cccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)c1.Cl
InChIInChI=1S/C30H29N5O3S.ClH/c1-39(36,37)15-14-31-18-23-8-5-9-24(16-23)28-17-27-29(19-32-28)33-21-34-30(27)35-25-10-12-26(13-11-25)38-20-22-6-3-2-4-7-22;/h2-13,16-17,19,21,31H,14-15,18,20H2,1H3,(H,33,34,35);1H
InChIKeyQKONASNSDPZVBH-UHFFFAOYSA-N
MW576.12 g/mol
LogP5.57
Rot. Bonds11

About 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride

6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44532254) has the molecular formula C30H30ClN5O3S and a molecular weight of 576.12 g/mol. Its IUPAC name is 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

Compound Name6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride
PubChem CID44532254
Molecular FormulaC30H30ClN5O3S
Molecular Weight576.12 g/mol
Exact Mass575.18
IUPAC Name6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride
SMILESCS(=O)(=O)CCNCc1cccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)c1.Cl
InChIInChI=1S/C30H29N5O3S.ClH/c1-39(36,37)15-14-31-18-23-8-5-9-24(16-23)28-17-27-29(19-32-28)33-21-34-30(27)35-25-10-12-26(13-11-25)38-20-22-6-3-2-4-7-22;/h2-13,16-17,19,21,31H,14-15,18,20H2,1H3,(H,33,34,35);1H
InChIKeyQKONASNSDPZVBH-UHFFFAOYSA-N
XLogP5.57
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.12
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
The IUPAC name of 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride (CID 44532254) is 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride.
What is the SMILES notation for 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
The canonical SMILES for 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride is CS(=O)(=O)CCNCc1cccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)c1.Cl.
What is the InChIKey of 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
The InChIKey is QKONASNSDPZVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3S.ClH/c1-39(36,37)15-14-31-18-23-8-5-9-24(16-23)28-17-27-29(19-32-28)33-21-34-30(27)35-25-10-12-26(13-11-25)38-20-22-6-3-2-4-7-22;/h2-13,16-17,19,21,31H,14-15,18,20H2,1H3,(H,33,34,35);1H.
What are the key properties of 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride?
6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 576.12 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(2-methylsulfonylethylamino)methyl]phenyl]-N-(4-phenylmethoxyphenyl)pyrido[3,4-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44532254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).