6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine

C18H21ClN6S — CID 146350496

IUPAC6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1ccsc1CNc1nc(N2CCN(C)CC2)nc2cnc(Cl)cc12
InChIInChI=1S/C18H21ClN6S/c1-12-3-8-26-15(12)11-21-17-13-9-16(19)20-10-14(13)22-18(23-17)25-6-4-24(2)5-7-25/h3,8-10H,4-7,11H2,1-2H3,(H,21,22,23)
InChIKeyLPUSNJLZZWFNPT-UHFFFAOYSA-N
MW388.93 g/mol
LogP3.41
Rot. Bonds4

About 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine

6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 146350496) has the molecular formula C18H21ClN6S and a molecular weight of 388.93 g/mol. Its IUPAC name is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
PubChem CID146350496
Molecular FormulaC18H21ClN6S
Molecular Weight388.93 g/mol
Exact Mass388.12
IUPAC Name6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
SMILESCc1ccsc1CNc1nc(N2CCN(C)CC2)nc2cnc(Cl)cc12
InChIInChI=1S/C18H21ClN6S/c1-12-3-8-26-15(12)11-21-17-13-9-16(19)20-10-14(13)22-18(23-17)25-6-4-24(2)5-7-25/h3,8-10H,4-7,11H2,1-2H3,(H,21,22,23)
InChIKeyLPUSNJLZZWFNPT-UHFFFAOYSA-N
XLogP3.41
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350557
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfinamide
CID 153396621
N-[2-(benzenesulfonyl)ethyl]-6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146309391
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
CID 146309259
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350677
N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
CID 146309323
1-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(4-chlorophenyl)ethanesulfonamide
CID 175992984
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)quinazolin-4-amine
CID 25178345
3,5-dichloro-N-[(3-methylthiophen-2-yl)methyl]pyridin-2-amine
CID 112726147
6-chloro-2-N-[(3-methylthiophen-2-yl)methyl]pyridine-2,3-diamine
CID 115474328
6-methyl-2-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylethyl)quinazolin-4-amine
CID 143828305
5-chloro-2-methoxy-N-[(3-methylthiophen-2-yl)methyl]pyrimidin-4-amine
CID 80759163

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine (CID 146350496) is 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine is Cc1ccsc1CNc1nc(N2CCN(C)CC2)nc2cnc(Cl)cc12.
What is the InChIKey of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is LPUSNJLZZWFNPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN6S/c1-12-3-8-26-15(12)11-21-17-13-9-16(19)20-10-14(13)22-18(23-17)25-6-4-24(2)5-7-25/h3,8-10H,4-7,11H2,1-2H3,(H,21,22,23).
What are the key properties of 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 388.93 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 146350496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).