1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol

C30H40F4N6O3 — CID 167251437

IUPAC1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1C[C@@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1C
InChIInChI=1S/C30H40F4N6O3/c1-6-24(41)39-12-18(4)40(13-17(39)3)28-20-15-42-23(25-26(30(32,33)34)16(2)10-21(35)27(25)31)11-22(20)36-29(37-28)43-14-19-8-7-9-38(19)5/h6,10,17-19,23-24,41H,1,7-9,11-15,35H2,2-5H3/t17-,18+,19-,23+,24?/m0/s1
InChIKeyFSLKPFBUEPFCMM-KLVICMAWSA-N
MW608.68 g/mol
LogP4.22
Rot. Bonds7

About 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol

1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol (PubChem CID 167251437) has the molecular formula C30H40F4N6O3 and a molecular weight of 608.68 g/mol. Its IUPAC name is 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
PubChem CID167251437
Molecular FormulaC30H40F4N6O3
Molecular Weight608.68 g/mol
Exact Mass608.31
IUPAC Name1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1C[C@@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1C
InChIInChI=1S/C30H40F4N6O3/c1-6-24(41)39-12-18(4)40(13-17(39)3)28-20-15-42-23(25-26(30(32,33)34)16(2)10-21(35)27(25)31)11-22(20)36-29(37-28)43-14-19-8-7-9-38(19)5/h6,10,17-19,23-24,41H,1,7-9,11-15,35H2,2-5H3/t17-,18+,19-,23+,24?/m0/s1
InChIKeyFSLKPFBUEPFCMM-KLVICMAWSA-N
XLogP4.22
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol (CID 167251437) is 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol is C=CC(O)N1C[C@@H](C)N(c2nc(OC[C@@H]3CCCN3C)nc3c2CO[C@@H](c2c(F)c(N)cc(C)c2C(F)(F)F)C3)C[C@@H]1C.
What is the InChIKey of 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?
The InChIKey is FSLKPFBUEPFCMM-KLVICMAWSA-N. The full InChI is InChI=1S/C30H40F4N6O3/c1-6-24(41)39-12-18(4)40(13-17(39)3)28-20-15-42-23(25-26(30(32,33)34)16(2)10-21(35)27(25)31)11-22(20)36-29(37-28)43-14-19-8-7-9-38(19)5/h6,10,17-19,23-24,41H,1,7-9,11-15,35H2,2-5H3/t17-,18+,19-,23+,24?/m0/s1.
What are the key properties of 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol?
1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol has a molecular weight of 608.68 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,5R)-4-[(7R)-7-[3-amino-2-fluoro-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 167251437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).