(1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine

C19H20F3N5 — CID 155187604

IUPAC(1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine
SMILESCN(C)[C@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C19H20F3N5/c1-27(2)14-8-7-11-5-3-4-6-12(11)16(14)26-18-13-9-15(19(20,21)22)25-17(13)23-10-24-18/h3-6,9-10,14,16H,7-8H2,1-2H3,(H2,23,24,25,26)/t14-,16-/m0/s1
InChIKeyXIBRCUHJWJSKBQ-HOCLYGCPSA-N
MW375.40 g/mol
LogP4.01
Rot. Bonds3

About (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine

(1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine (PubChem CID 155187604) has the molecular formula C19H20F3N5 and a molecular weight of 375.40 g/mol. Its IUPAC name is (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine.

Molecular Properties

Compound Name(1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine
PubChem CID155187604
Molecular FormulaC19H20F3N5
Molecular Weight375.40 g/mol
Exact Mass375.17
IUPAC Name(1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine
SMILESCN(C)[C@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12
InChIInChI=1S/C19H20F3N5/c1-27(2)14-8-7-11-5-3-4-6-12(11)16(14)26-18-13-9-15(19(20,21)22)25-17(13)23-10-24-18/h3-6,9-10,14,16H,7-8H2,1-2H3,(H2,23,24,25,26)/t14-,16-/m0/s1
InChIKeyXIBRCUHJWJSKBQ-HOCLYGCPSA-N
XLogP4.01
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
The IUPAC name of (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine (CID 155187604) is (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine.
What is the SMILES notation for (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
The canonical SMILES for (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine is CN(C)[C@H]1CCc2ccccc2[C@@H]1Nc1ncnc2[nH]c(C(F)(F)F)cc12.
What is the InChIKey of (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
The InChIKey is XIBRCUHJWJSKBQ-HOCLYGCPSA-N. The full InChI is InChI=1S/C19H20F3N5/c1-27(2)14-8-7-11-5-3-4-6-12(11)16(14)26-18-13-9-15(19(20,21)22)25-17(13)23-10-24-18/h3-6,9-10,14,16H,7-8H2,1-2H3,(H2,23,24,25,26)/t14-,16-/m0/s1.
What are the key properties of (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine?
(1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine has a molecular weight of 375.40 g/mol, XLogP of 4.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-N,2-N-dimethyl-1-N-[6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1,2,3,4-tetrahydronaphthalene-1,2-diamine is sourced from PubChem (CID 155187604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).