4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one

C22H28FN5O3 — CID 10173435

IUPAC4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
SMILESCOCCn1c(-c2ccnc(N[C@@H](C)C(C)(C)O)n2)c(-c2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C22H28FN5O3/c1-14(22(2,3)30)25-21-24-11-10-17(26-21)19-18(15-6-8-16(23)9-7-15)20(29)27(4)28(19)12-13-31-5/h6-11,14,30H,12-13H2,1-5H3,(H,24,25,26)/t14-/m0/s1
InChIKeyHRWNGIHEVMQIFZ-AWEZNQCLSA-N
MW429.50 g/mol
LogP2.67
Rot. Bonds8

About 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one

4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one (PubChem CID 10173435) has the molecular formula C22H28FN5O3 and a molecular weight of 429.50 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one.

Molecular Properties

Compound Name4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
PubChem CID10173435
Molecular FormulaC22H28FN5O3
Molecular Weight429.50 g/mol
Exact Mass429.22
IUPAC Name4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one
SMILESCOCCn1c(-c2ccnc(N[C@@H](C)C(C)(C)O)n2)c(-c2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C22H28FN5O3/c1-14(22(2,3)30)25-21-24-11-10-17(26-21)19-18(15-6-8-16(23)9-7-15)20(29)27(4)28(19)12-13-31-5/h6-11,14,30H,12-13H2,1-5H3,(H,24,25,26)/t14-/m0/s1
InChIKeyHRWNGIHEVMQIFZ-AWEZNQCLSA-N
XLogP2.67
TPSA94.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-(4-fluorophenyl)-5-[2-(1-methoxypropan-2-ylamino)pyrimidin-4-yl]-2-methyl-3-oxopyrazol-1-yl]piperidine-1-carboxylic acid
CID 23449883
4-(4-fluorophenyl)-1,2-dimethyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]pyrazol-3-one
CID 10309728
2'-(4-fluorophenyl)-1'-[2-[[(2S)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-4,4-dimethylspiro[1,3-dioxolane-2,6'-5,7-dihydropyrazolo[1,2-a]pyrazole]-3'-one
CID 10140027
(3S)-3-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]-2-methylbutan-2-ol;oxalic acid
CID 69113379
5-[2-(benzylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-2-methyl-1-morpholin-4-ylpyrazol-3-one
CID 23449918
3-ethyl-1-(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69112965
1-(4-fluorophenyl)-3-(4-hydroxybutyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69113282
4-[5-(4-fluorophenyl)-3-(2-fluoropropan-2-yl)imidazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine
CID 162424582
1,3-bis(4-fluorophenyl)-1-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]urea
CID 69211714
[2-(4-fluorophenyl)-3-[2-(3-methoxypropylamino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methanol
CID 58824528
6-[(2-chlorophenyl)methyl]-7-[2-[(3-hydroxy-3-methylbutan-2-yl)amino]pyrimidin-4-yl]-2,3-dihydro-1H-pyrazolo[1,2-a]pyrazol-5-one
CID 68825190
methyl (3S)-2-[[4-[6-(4-fluorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]-3-methylpentanoate
CID 58541839

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one?
The IUPAC name of 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one (CID 10173435) is 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one.
What is the SMILES notation for 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one?
The canonical SMILES for 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one is COCCn1c(-c2ccnc(N[C@@H](C)C(C)(C)O)n2)c(-c2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one?
The InChIKey is HRWNGIHEVMQIFZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H28FN5O3/c1-14(22(2,3)30)25-21-24-11-10-17(26-21)19-18(15-6-8-16(23)9-7-15)20(29)27(4)28(19)12-13-31-5/h6-11,14,30H,12-13H2,1-5H3,(H,24,25,26)/t14-/m0/s1.
What are the key properties of 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one?
4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one has a molecular weight of 429.50 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-5-[2-[[(2S)-3-hydroxy-3-methylbutan-2-yl]amino]pyrimidin-4-yl]-1-(2-methoxyethyl)-2-methylpyrazol-3-one is sourced from PubChem (CID 10173435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).