[3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

C25H28FN5O3 — CID 135525430

IUPAC[3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCN4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C25H28FN5O3/c1-16-3-5-18(20(26)13-16)24(33)17-4-6-22(32)19(14-17)21-15-23(29-25(27)28-21)34-12-11-31-9-7-30(2)8-10-31/h3-6,13-15,32H,7-12H2,1-2H3,(H2,27,28,29)
InChIKeyODMGUPXHRSGZHF-UHFFFAOYSA-N
MW465.53 g/mol
LogP2.74
Rot. Bonds7

About [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone

[3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (PubChem CID 135525430) has the molecular formula C25H28FN5O3 and a molecular weight of 465.53 g/mol. Its IUPAC name is [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.

Molecular Properties

Compound Name[3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
PubChem CID135525430
Molecular FormulaC25H28FN5O3
Molecular Weight465.53 g/mol
Exact Mass465.22
IUPAC Name[3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
SMILESCc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCN4CCN(C)CC4)nc(N)n3)c2)c(F)c1
InChIInChI=1S/C25H28FN5O3/c1-16-3-5-18(20(26)13-16)24(33)17-4-6-22(32)19(14-17)21-15-23(29-25(27)28-21)34-12-11-31-9-7-30(2)8-10-31/h3-6,13-15,32H,7-12H2,1-2H3,(H2,27,28,29)
InChIKeyODMGUPXHRSGZHF-UHFFFAOYSA-N
XLogP2.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.53
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[2-amino-6-[2-[4-(1-hydroxyethyl)piperazin-1-yl]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 136649172
[3-[2-amino-6-(2-hydroxyethoxy)pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135525303
[3-[2-amino-6-[2-[2-hydroxyethyl(methyl)amino]ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone
CID 135545808
tert-butyl N-[[2-amino-6-[5-(2-fluoro-4-methylbenzoyl)-2-hydroxyphenyl]-3-pyridinyl]methyl]carbamate
CID 142680286
[3-(2-aminopyrimidin-4-yl)-4-hydroxyphenyl]-[4-(dimethylamino)-2-fluorophenyl]methanone
CID 135517331
4-methyl-2-[2-(4-methylpiperazin-1-yl)ethoxy]benzoic acid
CID 82889522
2-[2-amino-6-(3-morpholin-4-ylpropylamino)pyrimidin-4-yl]-4-(2-fluoro-4-methylanilino)phenol
CID 142680292
2-(4-methylpiperazin-1-yl)ethyl 5-amino-2-fluorobenzoate
CID 82891975
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 62515821
2-amino-6-[5-(4-chloro-N-methylanilino)-2-hydroxyphenyl]-N-[3-(4-methylpiperazin-1-yl)propyl]pyridine-3-carboxamide
CID 135505842
(2-fluoro-4-methylphenyl)-(3-fluoro-4-methylphenyl)methanone
CID 107129912
2-[4-[4-fluoro-6-[2-(4-methylpiperazin-1-yl)ethoxy]-3-pyridinyl]phenyl]-N-[(3-methylphenyl)methyl]acetamide
CID 58190184

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The IUPAC name of [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone (CID 135525430) is [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone.
What is the SMILES notation for [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The canonical SMILES for [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is Cc1ccc(C(=O)c2ccc(O)c(-c3cc(OCCN4CCN(C)CC4)nc(N)n3)c2)c(F)c1.
What is the InChIKey of [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
The InChIKey is ODMGUPXHRSGZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O3/c1-16-3-5-18(20(26)13-16)24(33)17-4-6-22(32)19(14-17)21-15-23(29-25(27)28-21)34-12-11-31-9-7-30(2)8-10-31/h3-6,13-15,32H,7-12H2,1-2H3,(H2,27,28,29).
What are the key properties of [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone?
[3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone has a molecular weight of 465.53 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-amino-6-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-yl]-4-hydroxyphenyl]-(2-fluoro-4-methylphenyl)methanone is sourced from PubChem (CID 135525430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).