6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine

C21H32ClN7OS — CID 153396586

IUPAC6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCCC1CN(c2nc(NCCSN3CCOCC3)c3cc(Cl)ncc3n2)CCN1CC
InChIInChI=1S/C21H32ClN7OS/c1-3-16-15-28(7-6-27(16)4-2)21-25-18-14-24-19(22)13-17(18)20(26-21)23-5-12-31-29-8-10-30-11-9-29/h13-14,16H,3-12,15H2,1-2H3,(H,23,25,26)
InChIKeyUIKIUKGIODXBRH-UHFFFAOYSA-N
MW466.06 g/mol
LogP2.99
Rot. Bonds8

About 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine

6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine (PubChem CID 153396586) has the molecular formula C21H32ClN7OS and a molecular weight of 466.06 g/mol. Its IUPAC name is 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine
PubChem CID153396586
Molecular FormulaC21H32ClN7OS
Molecular Weight466.06 g/mol
Exact Mass465.21
IUPAC Name6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine
SMILESCCC1CN(c2nc(NCCSN3CCOCC3)c3cc(Cl)ncc3n2)CCN1CC
InChIInChI=1S/C21H32ClN7OS/c1-3-16-15-28(7-6-27(16)4-2)21-25-18-14-24-19(22)13-17(18)20(26-21)23-5-12-31-29-8-10-30-11-9-29/h13-14,16H,3-12,15H2,1-2H3,(H,23,25,26)
InChIKeyUIKIUKGIODXBRH-UHFFFAOYSA-N
XLogP2.99
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.06
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
6-chloro-N-(furan-2-ylmethyl)-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350557
6-chloro-2-(4-methylpiperazin-1-yl)-N-[(3-methylthiophen-2-yl)methyl]pyrido[3,4-d]pyrimidin-4-amine
CID 146350496
6-chloro-N-(furan-2-ylmethyl)-2-(4-iodopiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-amine
CID 146350677
2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]-N-(3-methylphenyl)ethanesulfonamide
CID 146309259
tert-butyl N-[1-[6-chloro-4-(furan-2-ylmethylamino)pyrido[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]-N-methylcarbamate
CID 156702013
N-(2-aminoethyl)-N-benzyl-2-[[6-chloro-2-(4-methylpiperazin-1-yl)pyrido[3,4-d]pyrimidin-4-yl]amino]ethanesulfonamide
CID 146309323
3-[[(6-chloro-2-piperazin-1-ylpyrido[3,4-d]pyrimidin-4-yl)amino]methyl]-1,3-dihydroindol-2-one
CID 146309252
6-methyl-2-(4-methylpiperazin-1-yl)-N-(2-methylsulfanylethyl)quinazolin-4-amine
CID 143828305
2-chloro-4-(4-ethyl-3-methylpiperazin-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazine
CID 63615539
(5-amino-2-chloro-4-pyridinyl)-(3-ethylmorpholin-4-yl)methanone
CID 114089389

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine (CID 153396586) is 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine is CCC1CN(c2nc(NCCSN3CCOCC3)c3cc(Cl)ncc3n2)CCN1CC.
What is the InChIKey of 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine?
The InChIKey is UIKIUKGIODXBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN7OS/c1-3-16-15-28(7-6-27(16)4-2)21-25-18-14-24-19(22)13-17(18)20(26-21)23-5-12-31-29-8-10-30-11-9-29/h13-14,16H,3-12,15H2,1-2H3,(H,23,25,26).
What are the key properties of 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine?
6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine has a molecular weight of 466.06 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(3,4-diethylpiperazin-1-yl)-N-(2-morpholin-4-ylsulfanylethyl)pyrido[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 153396586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).