6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine

C19H21FN6 — CID 158836565

IUPAC6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESC[C@H](Nc1ncnc(NC2=NCC(C3CC3)=C2)c1N)c1ccc(F)cc1
InChIInChI=1S/C19H21FN6/c1-11(12-4-6-15(20)7-5-12)25-18-17(21)19(24-10-23-18)26-16-8-14(9-22-16)13-2-3-13/h4-8,10-11,13H,2-3,9,21H2,1H3,(H2,22,23,24,25,26)/t11-/m0/s1
InChIKeyLMLUMNQLPDMDPW-NSHDSACASA-N
MW352.42 g/mol
LogP3.53
Rot. Bonds5

About 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine

6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine (PubChem CID 158836565) has the molecular formula C19H21FN6 and a molecular weight of 352.42 g/mol. Its IUPAC name is 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine
PubChem CID158836565
Molecular FormulaC19H21FN6
Molecular Weight352.42 g/mol
Exact Mass352.18
IUPAC Name6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine
SMILESC[C@H](Nc1ncnc(NC2=NCC(C3CC3)=C2)c1N)c1ccc(F)cc1
InChIInChI=1S/C19H21FN6/c1-11(12-4-6-15(20)7-5-12)25-18-17(21)19(24-10-23-18)26-16-8-14(9-22-16)13-2-3-13/h4-8,10-11,13H,2-3,9,21H2,1H3,(H2,22,23,24,25,26)/t11-/m0/s1
InChIKeyLMLUMNQLPDMDPW-NSHDSACASA-N
XLogP3.53
TPSA88.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine (CID 158836565) is 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine is C[C@H](Nc1ncnc(NC2=NCC(C3CC3)=C2)c1N)c1ccc(F)cc1.
What is the InChIKey of 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine?
The InChIKey is LMLUMNQLPDMDPW-NSHDSACASA-N. The full InChI is InChI=1S/C19H21FN6/c1-11(12-4-6-15(20)7-5-12)25-18-17(21)19(24-10-23-18)26-16-8-14(9-22-16)13-2-3-13/h4-8,10-11,13H,2-3,9,21H2,1H3,(H2,22,23,24,25,26)/t11-/m0/s1.
What are the key properties of 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine?
6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine has a molecular weight of 352.42 g/mol, XLogP of 3.53, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(3-cyclopropyl-2H-pyrrol-5-yl)-4-N-[(1S)-1-(4-fluorophenyl)ethyl]pyrimidine-4,5,6-triamine is sourced from PubChem (CID 158836565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).