(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone

C19H22ClF2N5O — CID 23625384

IUPAC(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCNc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H22ClF2N5O/c1-23-16-4-7-25-17(26-16)11-24-12-19(22)5-8-27(9-6-19)18(28)13-2-3-15(21)14(20)10-13/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,23,25,26)
InChIKeyNCSRAJRGGJOJSY-UHFFFAOYSA-N
MW409.87 g/mol
LogP3.04
Rot. Bonds6

About (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone

(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone (PubChem CID 23625384) has the molecular formula C19H22ClF2N5O and a molecular weight of 409.87 g/mol. Its IUPAC name is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
PubChem CID23625384
Molecular FormulaC19H22ClF2N5O
Molecular Weight409.87 g/mol
Exact Mass409.15
IUPAC Name(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone
SMILESCNc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIInChI=1S/C19H22ClF2N5O/c1-23-16-4-7-25-17(26-16)11-24-12-19(22)5-8-27(9-6-19)18(28)13-2-3-15(21)14(20)10-13/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,23,25,26)
InChIKeyNCSRAJRGGJOJSY-UHFFFAOYSA-N
XLogP3.04
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.87
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(3-Chloro-4-fluorophenyl)(4-fluoro-4-((((5-methyl-2-pyrimidinyl)methyl)amino)methyl)-1-piperidinyl)methanone
CID 11741361
2,4-Bisanilinopyrimidine, 10
CID 44139710
N-[6-(4-methylpiperidin-1-yl)pyrimidin-4-yl]benzamide
CID 65389180
6-(2,6-dichlorophenyl)-2-(ethylamino)-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327869
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 23
CID 5327870
6-(2,6-dichlorophenyl)-2-{[3-(diethylamino)propyl]amino}-8-methyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327876
6-(2,6-dichlorophenyl)-8-methyl-2-{[3-(4-methylpiperazin-1-yl)propyl]amino}-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5327878
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 32
CID 5327879
2-aminopyrido[2,3-d]pyrimidin-7(8H)-one 33
CID 5327880
3-(2,6-Dichlorophenyl)-1-methyl-7-{[3-(4-methylpiperazin-1-yl)propyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328707
3-(2,6-Dichlorophenyl)-1-methyl-7-{[4-(4-methylpiperazin-1-yl)butyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328708
3-(2,6-Dichlorophenyl)-1-methyl-7-{[5-(4-methylpiperazin-1-yl)pentyl]amino}-1,2-dihydro-1,6-naphthyridin-2-one
CID 5328709

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The IUPAC name of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone (CID 23625384) is (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone is CNc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1.
What is the InChIKey of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
The InChIKey is NCSRAJRGGJOJSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF2N5O/c1-23-16-4-7-25-17(26-16)11-24-12-19(22)5-8-27(9-6-19)18(28)13-2-3-15(21)14(20)10-13/h2-4,7,10,24H,5-6,8-9,11-12H2,1H3,(H,23,25,26).
What are the key properties of (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone?
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone has a molecular weight of 409.87 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluorophenyl)-[4-fluoro-4-[[[4-(methylamino)pyrimidin-2-yl]methylamino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 23625384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).