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

C18H17F3N4O — CID 164779483

IUPACN-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H]1COc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C18H17F3N4O/c1-2-10-8-26-13-6-4-3-5-11(13)15(10)25-17-12-7-14(18(19,20)21)24-16(12)22-9-23-17/h3-7,9-10,15H,2,8H2,1H3,(H2,22,23,24,25)/t10-,15+/m1/s1
InChIKeyIWQIGVBRYVPGPJ-BMIGLBTASA-N
MW362.36 g/mol
LogP4.55
Rot. Bonds3

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

N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 164779483) has the molecular formula C18H17F3N4O and a molecular weight of 362.36 g/mol. Its IUPAC name is N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID164779483
Molecular FormulaC18H17F3N4O
Molecular Weight362.36 g/mol
Exact Mass362.14
IUPAC NameN-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCC[C@@H]1COc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C18H17F3N4O/c1-2-10-8-26-13-6-4-3-5-11(13)15(10)25-17-12-7-14(18(19,20)21)24-16(12)22-9-23-17/h3-7,9-10,15H,2,8H2,1H3,(H2,22,23,24,25)/t10-,15+/m1/s1
InChIKeyIWQIGVBRYVPGPJ-BMIGLBTASA-N
XLogP4.55
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 164779483) is N-[(3S,4S)-3-ethyl-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,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is CC[C@@H]1COc2ccccc2[C@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is IWQIGVBRYVPGPJ-BMIGLBTASA-N. The full InChI is InChI=1S/C18H17F3N4O/c1-2-10-8-26-13-6-4-3-5-11(13)15(10)25-17-12-7-14(18(19,20)21)24-16(12)22-9-23-17/h3-7,9-10,15H,2,8H2,1H3,(H2,22,23,24,25)/t10-,15+/m1/s1.
What are the key properties of N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 362.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-3-ethyl-3,4-dihydro-2H-chromen-4-yl]-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 164779483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).