4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine

C20H21FN6O — CID 58247390

IUPAC4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESNc1ccc(Oc2nc(-c3cncc(F)c3)ncc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C20H21FN6O/c21-14-8-13(9-23-10-14)19-26-12-18(25-11-16-2-1-7-24-16)20(27-19)28-17-5-3-15(22)4-6-17/h3-6,8-10,12,16,24-25H,1-2,7,11,22H2/t16-/m0/s1
InChIKeyVAIDNACMEILIOW-INIZCTEOSA-N
MW380.43 g/mol
LogP3.22
Rot. Bonds6

About 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine

4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (PubChem CID 58247390) has the molecular formula C20H21FN6O and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
PubChem CID58247390
Molecular FormulaC20H21FN6O
Molecular Weight380.43 g/mol
Exact Mass380.18
IUPAC Name4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESNc1ccc(Oc2nc(-c3cncc(F)c3)ncc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C20H21FN6O/c21-14-8-13(9-23-10-14)19-26-12-18(25-11-16-2-1-7-24-16)20(27-19)28-17-5-3-15(22)4-6-17/h3-6,8-10,12,16,24-25H,1-2,7,11,22H2/t16-/m0/s1
InChIKeyVAIDNACMEILIOW-INIZCTEOSA-N
XLogP3.22
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The IUPAC name of 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (CID 58247390) is 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The canonical SMILES for 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is Nc1ccc(Oc2nc(-c3cncc(F)c3)ncc2NC[C@@H]2CCCN2)cc1.
What is the InChIKey of 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The InChIKey is VAIDNACMEILIOW-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21FN6O/c21-14-8-13(9-23-10-14)19-26-12-18(25-11-16-2-1-7-24-16)20(27-19)28-17-5-3-15(22)4-6-17/h3-6,8-10,12,16,24-25H,1-2,7,11,22H2/t16-/m0/s1.
What are the key properties of 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine has a molecular weight of 380.43 g/mol, XLogP of 3.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-2-(5-fluoro-3-pyridinyl)-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 58247390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).