2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide

C28H35ClN8O2 — CID 127049148

IUPAC2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIInChI=1S/C28H35ClN8O2/c1-35-13-15-37(16-14-35)19-9-11-36(12-10-19)20-7-8-24(25(17-20)39-2)33-28-31-18-22(29)27(34-28)32-23-6-4-3-5-21(23)26(30)38/h3-8,17-19H,9-16H2,1-2H3,(H2,30,38)(H2,31,32,33,34)
InChIKeyDGIKQZFVNNRZMT-UHFFFAOYSA-N
MW551.10 g/mol
LogP3.94
Rot. Bonds8

About 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide

2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide (PubChem CID 127049148) has the molecular formula C28H35ClN8O2 and a molecular weight of 551.10 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide
PubChem CID127049148
Molecular FormulaC28H35ClN8O2
Molecular Weight551.10 g/mol
Exact Mass550.26
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide
SMILESCOc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1
InChIInChI=1S/C28H35ClN8O2/c1-35-13-15-37(16-14-35)19-9-11-36(12-10-19)20-7-8-24(25(17-20)39-2)33-28-31-18-22(29)27(34-28)32-23-6-4-3-5-21(23)26(30)38/h3-8,17-19H,9-16H2,1-2H3,(H2,30,38)(H2,31,32,33,34)
InChIKeyDGIKQZFVNNRZMT-UHFFFAOYSA-N
XLogP3.94
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.10
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide (CID 127049148) is 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide is COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2C(N)=O)n1.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide?
The InChIKey is DGIKQZFVNNRZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN8O2/c1-35-13-15-37(16-14-35)19-9-11-36(12-10-19)20-7-8-24(25(17-20)39-2)33-28-31-18-22(29)27(34-28)32-23-6-4-3-5-21(23)26(30)38/h3-8,17-19H,9-16H2,1-2H3,(H2,30,38)(H2,31,32,33,34).
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide?
2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide has a molecular weight of 551.10 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 127049148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).