N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C21H21F3N4O2 — CID 156838151

IUPACN-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(N[C@H]3c4ccccc4OC[C@H]3C3CCCOC3)ncnc2[nH]1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)17-8-14-19(27-17)25-11-26-20(14)28-18-13-5-1-2-6-16(13)30-10-15(18)12-4-3-7-29-9-12/h1-2,5-6,8,11-12,15,18H,3-4,7,9-10H2,(H2,25,26,27,28)/t12?,15-,18-/m0/s1
InChIKeyAFPLWEGZPIYQDP-MDSZMTLUSA-N
MW418.42 g/mol
LogP4.57
Rot. Bonds3

About N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 156838151) has the molecular formula C21H21F3N4O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID156838151
Molecular FormulaC21H21F3N4O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC NameN-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(N[C@H]3c4ccccc4OC[C@H]3C3CCCOC3)ncnc2[nH]1
InChIInChI=1S/C21H21F3N4O2/c22-21(23,24)17-8-14-19(27-17)25-11-26-20(14)28-18-13-5-1-2-6-16(13)30-10-15(18)12-4-3-7-29-9-12/h1-2,5-6,8,11-12,15,18H,3-4,7,9-10H2,(H2,25,26,27,28)/t12?,15-,18-/m0/s1
InChIKeyAFPLWEGZPIYQDP-MDSZMTLUSA-N
XLogP4.57
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.42
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 156838151) is N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(N[C@H]3c4ccccc4OC[C@H]3C3CCCOC3)ncnc2[nH]1.
What is the InChIKey of N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AFPLWEGZPIYQDP-MDSZMTLUSA-N. The full InChI is InChI=1S/C21H21F3N4O2/c22-21(23,24)17-8-14-19(27-17)25-11-26-20(14)28-18-13-5-1-2-6-16(13)30-10-15(18)12-4-3-7-29-9-12/h1-2,5-6,8,11-12,15,18H,3-4,7,9-10H2,(H2,25,26,27,28)/t12?,15-,18-/m0/s1.
What are the key properties of N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 418.42 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-3-(oxan-3-yl)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156838151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).