2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

C17H15F4N9 — CID 70900693

IUPAC2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cc(C(F)(F)F)[nH]c2n1)c1ncc(F)cn1
InChIInChI=1S/C17H15F4N9/c1-8(13-22-4-9(18)5-23-13)25-16-28-14-10(3-11(26-14)17(19,20)21)15(29-16)27-12-6-30(2)7-24-12/h3-8H,1-2H3,(H3,25,26,27,28,29)/t8-/m0/s1
InChIKeyYUDUPLCSDLXGBM-QMMMGPOBSA-N
MW421.36 g/mol
LogP3.56
Rot. Bonds5

About 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine

2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 70900693) has the molecular formula C17H15F4N9 and a molecular weight of 421.36 g/mol. Its IUPAC name is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID70900693
Molecular FormulaC17H15F4N9
Molecular Weight421.36 g/mol
Exact Mass421.14
IUPAC Name2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2cc(C(F)(F)F)[nH]c2n1)c1ncc(F)cn1
InChIInChI=1S/C17H15F4N9/c1-8(13-22-4-9(18)5-23-13)25-16-28-14-10(3-11(26-14)17(19,20)21)15(29-16)27-12-6-30(2)7-24-12/h3-8H,1-2H3,(H3,25,26,27,28,29)/t8-/m0/s1
InChIKeyYUDUPLCSDLXGBM-QMMMGPOBSA-N
XLogP3.56
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 70900693) is 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c2cc(C(F)(F)F)[nH]c2n1)c1ncc(F)cn1.
What is the InChIKey of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is YUDUPLCSDLXGBM-QMMMGPOBSA-N. The full InChI is InChI=1S/C17H15F4N9/c1-8(13-22-4-9(18)5-23-13)25-16-28-14-10(3-11(26-14)17(19,20)21)15(29-16)27-12-6-30(2)7-24-12/h3-8H,1-2H3,(H3,25,26,27,28,29)/t8-/m0/s1.
What are the key properties of 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine?
2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 421.36 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)-6-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 70900693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).