1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol

C29H38F4N6O3 — CID 167251272

IUPAC1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCN(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/C29H38F4N6O3/c1-5-23(40)39-10-9-38(13-17(39)3)27-19-15-41-22(24-25(29(31,32)33)16(2)11-20(34)26(24)30)12-21(19)35-28(36-27)42-14-18-7-6-8-37(18)4/h5,11,17-18,22-23,40H,1,6-10,12-15,34H2,2-4H3/t17-,18-,22+,23?/m0/s1
InChIKeyQBDBBSYAPLQZRT-LDKNDTTRSA-N
MW594.65 g/mol
LogP3.83
Rot. Bonds7

About 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol

1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol (PubChem CID 167251272) has the molecular formula C29H38F4N6O3 and a molecular weight of 594.65 g/mol. Its IUPAC name is 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol
PubChem CID167251272
Molecular FormulaC29H38F4N6O3
Molecular Weight594.65 g/mol
Exact Mass594.29
IUPAC Name1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol
SMILESC=CC(O)N1CCN(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/C29H38F4N6O3/c1-5-23(40)39-10-9-38(13-17(39)3)27-19-15-41-22(24-25(29(31,32)33)16(2)11-20(34)26(24)30)12-21(19)35-28(36-27)42-14-18-7-6-8-37(18)4/h5,11,17-18,22-23,40H,1,6-10,12-15,34H2,2-4H3/t17-,18-,22+,23?/m0/s1
InChIKeyQBDBBSYAPLQZRT-LDKNDTTRSA-N
XLogP3.83
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 53.83
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)-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-methylpiperazin-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol (CID 167251272) is 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol is C=CC(O)N1CCN(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)-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-methylpiperazin-1-yl]prop-2-en-1-ol?
The InChIKey is QBDBBSYAPLQZRT-LDKNDTTRSA-N. The full InChI is InChI=1S/C29H38F4N6O3/c1-5-23(40)39-10-9-38(13-17(39)3)27-19-15-41-22(24-25(29(31,32)33)16(2)11-20(34)26(24)30)12-21(19)35-28(36-27)42-14-18-7-6-8-37(18)4/h5,11,17-18,22-23,40H,1,6-10,12-15,34H2,2-4H3/t17-,18-,22+,23?/m0/s1.
What are the key properties of 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol?
1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol has a molecular weight of 594.65 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-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-methylpiperazin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 167251272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).