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

C19H20FN9 — CID 67330694

IUPAC7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C3CC3)c2n1)c1ncc(F)cn1
InChIInChI=1S/C19H20FN9/c1-11(16-21-7-12(20)8-22-16)24-19-26-17(25-15-9-28(2)10-23-15)14-5-6-29(13-3-4-13)18(14)27-19/h5-11,13H,3-4H2,1-2H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyMXIBMXWJAOYHPZ-NSHDSACASA-N
MW393.43 g/mol
LogP3.35
Rot. Bonds6

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

7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (PubChem CID 67330694) has the molecular formula C19H20FN9 and a molecular weight of 393.43 g/mol. Its IUPAC name is 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
PubChem CID67330694
Molecular FormulaC19H20FN9
Molecular Weight393.43 g/mol
Exact Mass393.18
IUPAC Name7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
SMILESC[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C3CC3)c2n1)c1ncc(F)cn1
InChIInChI=1S/C19H20FN9/c1-11(16-21-7-12(20)8-22-16)24-19-26-17(25-15-9-28(2)10-23-15)14-5-6-29(13-3-4-13)18(14)27-19/h5-11,13H,3-4H2,1-2H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyMXIBMXWJAOYHPZ-NSHDSACASA-N
XLogP3.35
TPSA98.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.43
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The IUPAC name of 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine (CID 67330694) is 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The canonical SMILES for 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is C[C@H](Nc1nc(Nc2cn(C)cn2)c2ccn(C3CC3)c2n1)c1ncc(F)cn1.
What is the InChIKey of 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
The InChIKey is MXIBMXWJAOYHPZ-NSHDSACASA-N. The full InChI is InChI=1S/C19H20FN9/c1-11(16-21-7-12(20)8-22-16)24-19-26-17(25-15-9-28(2)10-23-15)14-5-6-29(13-3-4-13)18(14)27-19/h5-11,13H,3-4H2,1-2H3,(H2,24,25,26,27)/t11-/m0/s1.
What are the key properties of 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine?
7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine has a molecular weight of 393.43 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopropyl-2-N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]-4-N-(1-methylimidazol-4-yl)pyrrolo[2,3-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 67330694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).