5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine

C27H36ClN9O3S — CID 154927044

IUPAC5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(N)(=O)=O)n1
InChIInChI=1S/C27H36ClN9O3S/c1-35-13-15-37(16-14-35)19-9-11-36(12-10-19)20-7-8-24(25(17-20)40-2)32-27-30-18-21(28)26(33-27)31-22-5-3-4-6-23(22)34-41(29,38)39/h3-8,17-19,34H,9-16H2,1-2H3,(H2,29,38,39)(H2,30,31,32,33)
InChIKeyLLKMIHRTMINQDO-UHFFFAOYSA-N
MW602.17 g/mol
LogP3.46
Rot. Bonds9

About 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine

5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine (PubChem CID 154927044) has the molecular formula C27H36ClN9O3S and a molecular weight of 602.17 g/mol. Its IUPAC name is 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine.

Molecular Properties

Compound Name5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine
PubChem CID154927044
Molecular FormulaC27H36ClN9O3S
Molecular Weight602.17 g/mol
Exact Mass601.24
IUPAC Name5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(N)(=O)=O)n1
InChIInChI=1S/C27H36ClN9O3S/c1-35-13-15-37(16-14-35)19-9-11-36(12-10-19)20-7-8-24(25(17-20)40-2)32-27-30-18-21(28)26(33-27)31-22-5-3-4-6-23(22)34-41(29,38)39/h3-8,17-19,34H,9-16H2,1-2H3,(H2,29,38,39)(H2,30,31,32,33)
InChIKeyLLKMIHRTMINQDO-UHFFFAOYSA-N
XLogP3.46
TPSA140.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.17
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine?
The IUPAC name of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine (CID 154927044) is 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine.
What is the SMILES notation for 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine?
The canonical SMILES for 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2NS(N)(=O)=O)n1.
What is the InChIKey of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine?
The InChIKey is LLKMIHRTMINQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36ClN9O3S/c1-35-13-15-37(16-14-35)19-9-11-36(12-10-19)20-7-8-24(25(17-20)40-2)32-27-30-18-21(28)26(33-27)31-22-5-3-4-6-23(22)34-41(29,38)39/h3-8,17-19,34H,9-16H2,1-2H3,(H2,29,38,39)(H2,30,31,32,33).
What are the key properties of 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine?
5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine has a molecular weight of 602.17 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-4-[2-(sulfamoylamino)anilino]pyrimidine is sourced from PubChem (CID 154927044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).