6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine

C19H23ClN6S — CID 146350573

IUPAC6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN1CCCC1CCNc1nc(NCc2cccs2)c2cc(Cl)ncc2n1
InChIInChI=1S/C19H23ClN6S/c1-26-8-2-4-13(26)6-7-21-19-24-16-12-22-17(20)10-15(16)18(25-19)23-11-14-5-3-9-27-14/h3,5,9-10,12-13H,2,4,6-8,11H2,1H3,(H2,21,23,24,25)
InChIKeyIXVZRIYYDRGTSJ-UHFFFAOYSA-N
MW402.96 g/mol
LogP4.25
Rot. Bonds7

About 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine

6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine (PubChem CID 146350573) has the molecular formula C19H23ClN6S and a molecular weight of 402.96 g/mol. Its IUPAC name is 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine
PubChem CID146350573
Molecular FormulaC19H23ClN6S
Molecular Weight402.96 g/mol
Exact Mass402.14
IUPAC Name6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine
SMILESCN1CCCC1CCNc1nc(NCc2cccs2)c2cc(Cl)ncc2n1
InChIInChI=1S/C19H23ClN6S/c1-26-8-2-4-13(26)6-7-21-19-24-16-12-22-17(20)10-15(16)18(25-19)23-11-14-5-3-9-27-14/h3,5,9-10,12-13H,2,4,6-8,11H2,1H3,(H2,21,23,24,25)
InChIKeyIXVZRIYYDRGTSJ-UHFFFAOYSA-N
XLogP4.25
TPSA65.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.96
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine (CID 146350573) is 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine is CN1CCCC1CCNc1nc(NCc2cccs2)c2cc(Cl)ncc2n1.
What is the InChIKey of 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
The InChIKey is IXVZRIYYDRGTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6S/c1-26-8-2-4-13(26)6-7-21-19-24-16-12-22-17(20)10-15(16)18(25-19)23-11-14-5-3-9-27-14/h3,5,9-10,12-13H,2,4,6-8,11H2,1H3,(H2,21,23,24,25).
What are the key properties of 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine?
6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine has a molecular weight of 402.96 g/mol, XLogP of 4.25, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-4-N-(thiophen-2-ylmethyl)pyrido[3,4-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 146350573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).