(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one

C24H32N6OS — CID 162748724

IUPAC(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one
SMILESC=C(C)/C=C(\SC)C(=O)N1CCC(c2ncnc3cc(N4CCN(C)CC4)cnc23)CC1
InChIInChI=1S/C24H32N6OS/c1-17(2)13-21(32-4)24(31)30-7-5-18(6-8-30)22-23-20(26-16-27-22)14-19(15-25-23)29-11-9-28(3)10-12-29/h13-16,18H,1,5-12H2,2-4H3/b21-13-
InChIKeyAHGNQEQGBPDJTA-BKUYFWCQSA-N
MW452.63 g/mol
LogP3.31
Rot. Bonds5

About (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one

(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one (PubChem CID 162748724) has the molecular formula C24H32N6OS and a molecular weight of 452.63 g/mol. Its IUPAC name is (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one
PubChem CID162748724
Molecular FormulaC24H32N6OS
Molecular Weight452.63 g/mol
Exact Mass452.24
IUPAC Name(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one
SMILESC=C(C)/C=C(\SC)C(=O)N1CCC(c2ncnc3cc(N4CCN(C)CC4)cnc23)CC1
InChIInChI=1S/C24H32N6OS/c1-17(2)13-21(32-4)24(31)30-7-5-18(6-8-30)22-23-20(26-16-27-22)14-19(15-25-23)29-11-9-28(3)10-12-29/h13-16,18H,1,5-12H2,2-4H3/b21-13-
InChIKeyAHGNQEQGBPDJTA-BKUYFWCQSA-N
XLogP3.31
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one?
The IUPAC name of (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one (CID 162748724) is (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one.
What is the SMILES notation for (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one?
The canonical SMILES for (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one is C=C(C)/C=C(\SC)C(=O)N1CCC(c2ncnc3cc(N4CCN(C)CC4)cnc23)CC1.
What is the InChIKey of (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one?
The InChIKey is AHGNQEQGBPDJTA-BKUYFWCQSA-N. The full InChI is InChI=1S/C24H32N6OS/c1-17(2)13-21(32-4)24(31)30-7-5-18(6-8-30)22-23-20(26-16-27-22)14-19(15-25-23)29-11-9-28(3)10-12-29/h13-16,18H,1,5-12H2,2-4H3/b21-13-.
What are the key properties of (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one?
(2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one has a molecular weight of 452.63 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-methyl-1-[4-[7-(4-methylpiperazin-1-yl)pyrido[3,2-d]pyrimidin-4-yl]piperidin-1-yl]-2-methylsulfanylpenta-2,4-dien-1-one is sourced from PubChem (CID 162748724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).