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

C21H21F3N4O3 — CID 167482729

IUPACN-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NC3c4ccccc4OCC3OCC3CCOC3)ncnc2[nH]1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)17-7-14-19(27-17)25-11-26-20(14)28-18-13-3-1-2-4-15(13)31-10-16(18)30-9-12-5-6-29-8-12/h1-4,7,11-12,16,18H,5-6,8-10H2,(H2,25,26,27,28)
InChIKeyBYBYLCFWWKSAKV-UHFFFAOYSA-N
MW434.42 g/mol
LogP3.94
Rot. Bonds5

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

N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 167482729) has the molecular formula C21H21F3N4O3 and a molecular weight of 434.42 g/mol. Its IUPAC name is N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID167482729
Molecular FormulaC21H21F3N4O3
Molecular Weight434.42 g/mol
Exact Mass434.16
IUPAC NameN-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESFC(F)(F)c1cc2c(NC3c4ccccc4OCC3OCC3CCOC3)ncnc2[nH]1
InChIInChI=1S/C21H21F3N4O3/c22-21(23,24)17-7-14-19(27-17)25-11-26-20(14)28-18-13-3-1-2-4-15(13)31-10-16(18)30-9-12-5-6-29-8-12/h1-4,7,11-12,16,18H,5-6,8-10H2,(H2,25,26,27,28)
InChIKeyBYBYLCFWWKSAKV-UHFFFAOYSA-N
XLogP3.94
TPSA81.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 167482729) is N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is FC(F)(F)c1cc2c(NC3c4ccccc4OCC3OCC3CCOC3)ncnc2[nH]1.
What is the InChIKey of N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is BYBYLCFWWKSAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O3/c22-21(23,24)17-7-14-19(27-17)25-11-26-20(14)28-18-13-3-1-2-4-15(13)31-10-16(18)30-9-12-5-6-29-8-12/h1-4,7,11-12,16,18H,5-6,8-10H2,(H2,25,26,27,28).
What are the key properties of N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 434.42 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxolan-3-ylmethoxy)-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 167482729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).