2-[(2S)-4-[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]piperazin-2-yl]acetonitrile

C27H33F4N7O2 — CID 167251615

IUPAC2-[(2S)-4-[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]piperazin-2-yl]acetonitrile
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3CO2)c1C(F)(F)F
InChIInChI=1S/C27H33F4N7O2/c1-15-10-19(33)24(28)22(23(15)27(29,30)31)21-11-20-18(14-39-21)25(38-9-7-34-16(12-38)5-6-32)36-26(35-20)40-13-17-4-3-8-37(17)2/h10,16-17,21,34H,3-5,7-9,11-14,33H2,1-2H3/t16-,17-,21?/m0/s1
InChIKeyWUHJTFUTFYVTEX-MVWJYJSVSA-N
MW563.60 g/mol
LogP3.50
Rot. Bonds6

About 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile

2-[(2S)-4-[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]piperazin-2-yl]acetonitrile (PubChem CID 167251615) has the molecular formula C27H33F4N7O2 and a molecular weight of 563.60 g/mol. Its IUPAC name is 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2S)-4-[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]piperazin-2-yl]acetonitrile
PubChem CID167251615
Molecular FormulaC27H33F4N7O2
Molecular Weight563.60 g/mol
Exact Mass563.26
IUPAC Name2-[(2S)-4-[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]piperazin-2-yl]acetonitrile
SMILESCc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3CO2)c1C(F)(F)F
InChIInChI=1S/C27H33F4N7O2/c1-15-10-19(33)24(28)22(23(15)27(29,30)31)21-11-20-18(14-39-21)25(38-9-7-34-16(12-38)5-6-32)36-26(35-20)40-13-17-4-3-8-37(17)2/h10,16-17,21,34H,3-5,7-9,11-14,33H2,1-2H3/t16-,17-,21?/m0/s1
InChIKeyWUHJTFUTFYVTEX-MVWJYJSVSA-N
XLogP3.50
TPSA112.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile?
The IUPAC name of 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile (CID 167251615) is 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile?
The canonical SMILES for 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile is Cc1cc(N)c(F)c(C2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN[C@@H](CC#N)C4)c3CO2)c1C(F)(F)F.
What is the InChIKey of 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile?
The InChIKey is WUHJTFUTFYVTEX-MVWJYJSVSA-N. The full InChI is InChI=1S/C27H33F4N7O2/c1-15-10-19(33)24(28)22(23(15)27(29,30)31)21-11-20-18(14-39-21)25(38-9-7-34-16(12-38)5-6-32)36-26(35-20)40-13-17-4-3-8-37(17)2/h10,16-17,21,34H,3-5,7-9,11-14,33H2,1-2H3/t16-,17-,21?/m0/s1.
What are the key properties of 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile?
2-[(2S)-4-[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]piperazin-2-yl]acetonitrile has a molecular weight of 563.60 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-4-[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]piperazin-2-yl]acetonitrile is sourced from PubChem (CID 167251615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).