4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine

C28H34N6OS — CID 146197418

IUPAC4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(NC3CCOCC3)ncc2n1
InChIInChI=1S/C28H34N6OS/c1-18(25-9-10-26(36-25)22-8-6-5-7-20(22)17-34(3)4)30-28-23-15-27(33-21-11-13-35-14-12-21)29-16-24(23)31-19(2)32-28/h5-10,15-16,18,21H,11-14,17H2,1-4H3,(H,29,33)(H,30,31,32)
InChIKeyFMWMVZRIKKJWCN-UHFFFAOYSA-N
MW502.69 g/mol
LogP5.89
Rot. Bonds8

About 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine

4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine (PubChem CID 146197418) has the molecular formula C28H34N6OS and a molecular weight of 502.69 g/mol. Its IUPAC name is 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine
PubChem CID146197418
Molecular FormulaC28H34N6OS
Molecular Weight502.69 g/mol
Exact Mass502.25
IUPAC Name4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine
SMILESCc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(NC3CCOCC3)ncc2n1
InChIInChI=1S/C28H34N6OS/c1-18(25-9-10-26(36-25)22-8-6-5-7-20(22)17-34(3)4)30-28-23-15-27(33-21-11-13-35-14-12-21)29-16-24(23)31-19(2)32-28/h5-10,15-16,18,21H,11-14,17H2,1-4H3,(H,29,33)(H,30,31,32)
InChIKeyFMWMVZRIKKJWCN-UHFFFAOYSA-N
XLogP5.89
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.69
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine (CID 146197418) is 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine is Cc1nc(NC(C)c2ccc(-c3ccccc3CN(C)C)s2)c2cc(NC3CCOCC3)ncc2n1.
What is the InChIKey of 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine?
The InChIKey is FMWMVZRIKKJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6OS/c1-18(25-9-10-26(36-25)22-8-6-5-7-20(22)17-34(3)4)30-28-23-15-27(33-21-11-13-35-14-12-21)29-16-24(23)31-19(2)32-28/h5-10,15-16,18,21H,11-14,17H2,1-4H3,(H,29,33)(H,30,31,32).
What are the key properties of 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine?
4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 502.69 g/mol, XLogP of 5.89, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[5-[2-[(dimethylamino)methyl]phenyl]thiophen-2-yl]ethyl]-2-methyl-6-N-(oxan-4-yl)pyrido[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 146197418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).