3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide

C23H24ClN5O2 — CID 134798144

IUPAC3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCOc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C23H24ClN5O2/c1-31-20-8-3-2-7-19(20)27-21-9-12-25-23(28-21)29-13-10-18(11-14-29)26-22(30)16-5-4-6-17(24)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyNLQDUCBKEYNVRU-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.28
Rot. Bonds6

About 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide

3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide (PubChem CID 134798144) has the molecular formula C23H24ClN5O2 and a molecular weight of 437.93 g/mol. Its IUPAC name is 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
PubChem CID134798144
Molecular FormulaC23H24ClN5O2
Molecular Weight437.93 g/mol
Exact Mass437.16
IUPAC Name3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
SMILESCOc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1
InChIInChI=1S/C23H24ClN5O2/c1-31-20-8-3-2-7-19(20)27-21-9-12-25-23(28-21)29-13-10-18(11-14-29)26-22(30)16-5-4-6-17(24)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyNLQDUCBKEYNVRU-UHFFFAOYSA-N
XLogP4.28
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
The IUPAC name of 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide (CID 134798144) is 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide.
What is the SMILES notation for 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
The canonical SMILES for 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide is COc1ccccc1Nc1ccnc(N2CCC(NC(=O)c3cccc(Cl)c3)CC2)n1.
What is the InChIKey of 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
The InChIKey is NLQDUCBKEYNVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O2/c1-31-20-8-3-2-7-19(20)27-21-9-12-25-23(28-21)29-13-10-18(11-14-29)26-22(30)16-5-4-6-17(24)15-16/h2-9,12,15,18H,10-11,13-14H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide?
3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide has a molecular weight of 437.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[1-[4-(2-methoxyanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide is sourced from PubChem (CID 134798144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).