[4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone

C22H25F2N5O — CID 154852796

IUPAC[4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone
SMILESCCc1ncnc(N(C)CC2CCN(C(=O)c3cc4c(F)cccc4[nH]3)CC2)c1F
InChIInChI=1S/C22H25F2N5O/c1-3-17-20(24)21(26-13-25-17)28(2)12-14-7-9-29(10-8-14)22(30)19-11-15-16(23)5-4-6-18(15)27-19/h4-6,11,13-14,27H,3,7-10,12H2,1-2H3
InChIKeyKGKVGUYCZMZVMH-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.79
Rot. Bonds5

About [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone

[4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone (PubChem CID 154852796) has the molecular formula C22H25F2N5O and a molecular weight of 413.47 g/mol. Its IUPAC name is [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone.

Molecular Properties

Compound Name[4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone
PubChem CID154852796
Molecular FormulaC22H25F2N5O
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name[4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone
SMILESCCc1ncnc(N(C)CC2CCN(C(=O)c3cc4c(F)cccc4[nH]3)CC2)c1F
InChIInChI=1S/C22H25F2N5O/c1-3-17-20(24)21(26-13-25-17)28(2)12-14-7-9-29(10-8-14)22(30)19-11-15-16(23)5-4-6-18(15)27-19/h4-6,11,13-14,27H,3,7-10,12H2,1-2H3
InChIKeyKGKVGUYCZMZVMH-UHFFFAOYSA-N
XLogP3.79
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-fluoro-1H-indol-2-yl)-[4-[hydroxy-(1-methylimidazol-2-yl)methyl]piperidin-1-yl]methanone
CID 154795263
(4-fluoro-1H-indol-2-yl)-[4-(2-phenylethoxy)piperidin-1-yl]methanone
CID 71884116
(3,5-dimethylpiperidin-1-yl)-(4-fluoro-1H-indol-2-yl)methanone
CID 47151027
[1-(4-fluoro-1H-indole-2-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 33366935
[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 128971681
(4-fluoro-1H-indol-2-yl)-[4-[5-(5-methylpyrazin-2-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]methanone
CID 92563253
6-ethyl-5-fluoro-N-methyl-N-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]pyrimidin-4-amine
CID 155974593
[(9aS)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl]-(4-fluoro-1H-indol-2-yl)methanone
CID 95590024
1H-indol-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250609
4-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carbonyl]-1,3-dihydroimidazol-2-one
CID 129355048
4-fluoro-N-(1-hydroxypropan-2-yl)-N-methyl-1H-indole-2-carboxamide
CID 109388525
2-[cyclopropylmethyl-(6-ethyl-5-fluoropyrimidin-4-yl)amino]acetic acid
CID 114045489

Frequently Asked Questions

What is the IUPAC name of [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone?
The IUPAC name of [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone (CID 154852796) is [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone.
What is the SMILES notation for [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone?
The canonical SMILES for [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone is CCc1ncnc(N(C)CC2CCN(C(=O)c3cc4c(F)cccc4[nH]3)CC2)c1F.
What is the InChIKey of [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone?
The InChIKey is KGKVGUYCZMZVMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N5O/c1-3-17-20(24)21(26-13-25-17)28(2)12-14-7-9-29(10-8-14)22(30)19-11-15-16(23)5-4-6-18(15)27-19/h4-6,11,13-14,27H,3,7-10,12H2,1-2H3.
What are the key properties of [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone?
[4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone has a molecular weight of 413.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(6-ethyl-5-fluoropyrimidin-4-yl)-methylamino]methyl]piperidin-1-yl]-(4-fluoro-1H-indol-2-yl)methanone is sourced from PubChem (CID 154852796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).