5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

C29H36F2N6O5 — CID 10145039

IUPAC5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC1CN(C(=O)CCC(NC(=O)OCc2ccccc2)C(=O)O)CC(C)N1c1cccc(NC2=NCC(F)(F)CN2)c1
InChIInChI=1S/C29H36F2N6O5/c1-19-14-36(25(38)12-11-24(26(39)40)35-28(41)42-16-21-7-4-3-5-8-21)15-20(2)37(19)23-10-6-9-22(13-23)34-27-32-17-29(30,31)18-33-27/h3-10,13,19-20,24H,11-12,14-18H2,1-2H3,(H,35,41)(H,39,40)(H2,32,33,34)
InChIKeySNENEIXFRCYFCF-UHFFFAOYSA-N
MW586.64 g/mol
LogP3.28
Rot. Bonds9

About 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid

5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (PubChem CID 10145039) has the molecular formula C29H36F2N6O5 and a molecular weight of 586.64 g/mol. Its IUPAC name is 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
PubChem CID10145039
Molecular FormulaC29H36F2N6O5
Molecular Weight586.64 g/mol
Exact Mass586.27
IUPAC Name5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid
SMILESCC1CN(C(=O)CCC(NC(=O)OCc2ccccc2)C(=O)O)CC(C)N1c1cccc(NC2=NCC(F)(F)CN2)c1
InChIInChI=1S/C29H36F2N6O5/c1-19-14-36(25(38)12-11-24(26(39)40)35-28(41)42-16-21-7-4-3-5-8-21)15-20(2)37(19)23-10-6-9-22(13-23)34-27-32-17-29(30,31)18-33-27/h3-10,13,19-20,24H,11-12,14-18H2,1-2H3,(H,35,41)(H,39,40)(H2,32,33,34)
InChIKeySNENEIXFRCYFCF-UHFFFAOYSA-N
XLogP3.28
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 53.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid with MolForge

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Related Compounds

(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[8-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]butanoic acid
CID 21083558
(2S)-3-[formyl-[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 90819488
(2S)-4-oxo-2-(phenylmethoxycarbonylamino)-4-[[1-[3-(1,4,5,6-tetrahydropyrimidin-2-ylamino)phenyl]piperidin-4-yl]amino]butanoic acid
CID 58801080
3-[[1-[3-(1H-imidazol-2-ylamino)phenyl]piperidine-4-carbonyl]amino]-2-(phenylmethoxycarbonylamino)propanoic acid
CID 10300937
(2R)-2,3-ditert-butyl-1-[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylic acid
CID 22866087
(2S)-3-(3,3-difluorocyclobutyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 129353954
sodium;(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid;hydride
CID 173433388
2-(phenylmethoxycarbonylamino)-4-pyridin-2-ylbutanoic acid
CID 103666139
(2S)-7-methoxy-5,7-dioxo-2-(phenylmethoxycarbonylamino)heptanoic acid
CID 67830750
3-(3-anilino-3-oxopropyl)sulfanyl-2-(phenylmethoxycarbonylamino)propanoic acid
CID 113235906
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
2-(phenylmethoxycarbonylaminocarbamoylamino)pentanedioic acid
CID 78046840

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The IUPAC name of 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid (CID 10145039) is 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid.
What is the SMILES notation for 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The canonical SMILES for 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is CC1CN(C(=O)CCC(NC(=O)OCc2ccccc2)C(=O)O)CC(C)N1c1cccc(NC2=NCC(F)(F)CN2)c1.
What is the InChIKey of 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
The InChIKey is SNENEIXFRCYFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O5/c1-19-14-36(25(38)12-11-24(26(39)40)35-28(41)42-16-21-7-4-3-5-8-21)15-20(2)37(19)23-10-6-9-22(13-23)34-27-32-17-29(30,31)18-33-27/h3-10,13,19-20,24H,11-12,14-18H2,1-2H3,(H,35,41)(H,39,40)(H2,32,33,34).
What are the key properties of 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid?
5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid has a molecular weight of 586.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[3-[(5,5-difluoro-4,6-dihydro-1H-pyrimidin-2-yl)amino]phenyl]-3,5-dimethylpiperazin-1-yl]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoic acid is sourced from PubChem (CID 10145039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).