2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine

C14H18FN7O — CID 138467699

IUPAC2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine
SMILESC=Nc1cnc(N2CC[C@H](F)C2)nc1Nc1cn(C)nc1OC
InChIInChI=1S/C14H18FN7O/c1-16-10-6-17-14(22-5-4-9(15)7-22)19-12(10)18-11-8-21(2)20-13(11)23-3/h6,8-9H,1,4-5,7H2,2-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyAKWGWNNKNLHENT-VIFPVBQESA-N
MW319.34 g/mol
LogP1.84
Rot. Bonds5

About 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine

2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine (PubChem CID 138467699) has the molecular formula C14H18FN7O and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine.

Molecular Properties

Compound Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine
PubChem CID138467699
Molecular FormulaC14H18FN7O
Molecular Weight319.34 g/mol
Exact Mass319.16
IUPAC Name2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine
SMILESC=Nc1cnc(N2CC[C@H](F)C2)nc1Nc1cn(C)nc1OC
InChIInChI=1S/C14H18FN7O/c1-16-10-6-17-14(22-5-4-9(15)7-22)19-12(10)18-11-8-21(2)20-13(11)23-3/h6,8-9H,1,4-5,7H2,2-3H3,(H,17,18,19)/t9-/m0/s1
InChIKeyAKWGWNNKNLHENT-VIFPVBQESA-N
XLogP1.84
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine?
The IUPAC name of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine (CID 138467699) is 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine.
What is the SMILES notation for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine?
The canonical SMILES for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine is C=Nc1cnc(N2CC[C@H](F)C2)nc1Nc1cn(C)nc1OC.
What is the InChIKey of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine?
The InChIKey is AKWGWNNKNLHENT-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18FN7O/c1-16-10-6-17-14(22-5-4-9(15)7-22)19-12(10)18-11-8-21(2)20-13(11)23-3/h6,8-9H,1,4-5,7H2,2-3H3,(H,17,18,19)/t9-/m0/s1.
What are the key properties of 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine?
2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine has a molecular weight of 319.34 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoropyrrolidin-1-yl]-N-(3-methoxy-1-methylpyrazol-4-yl)-5-(methylideneamino)pyrimidin-4-amine is sourced from PubChem (CID 138467699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).