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

C20H22N6O — CID 52938594

IUPAC4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESNc1ccc(Oc2nc(-c3cccnc3)ncc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C20H22N6O/c21-15-5-7-17(8-6-15)27-20-18(24-12-16-4-2-10-23-16)13-25-19(26-20)14-3-1-9-22-11-14/h1,3,5-9,11,13,16,23-24H,2,4,10,12,21H2/t16-/m0/s1
InChIKeyRBAZWOQGUXEVEK-INIZCTEOSA-N
MW362.44 g/mol
LogP3.08
Rot. Bonds6

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

4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (PubChem CID 52938594) has the molecular formula C20H22N6O and a molecular weight of 362.44 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.

Molecular Properties

Compound Name4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
PubChem CID52938594
Molecular FormulaC20H22N6O
Molecular Weight362.44 g/mol
Exact Mass362.19
IUPAC Name4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine
SMILESNc1ccc(Oc2nc(-c3cccnc3)ncc2NC[C@@H]2CCCN2)cc1
InChIInChI=1S/C20H22N6O/c21-15-5-7-17(8-6-15)27-20-18(24-12-16-4-2-10-23-16)13-25-19(26-20)14-3-1-9-22-11-14/h1,3,5-9,11,13,16,23-24H,2,4,10,12,21H2/t16-/m0/s1
InChIKeyRBAZWOQGUXEVEK-INIZCTEOSA-N
XLogP3.08
TPSA97.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 53.08
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-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The IUPAC name of 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine (CID 52938594) is 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine.
What is the SMILES notation for 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The canonical SMILES for 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is Nc1ccc(Oc2nc(-c3cccnc3)ncc2NC[C@@H]2CCCN2)cc1.
What is the InChIKey of 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
The InChIKey is RBAZWOQGUXEVEK-INIZCTEOSA-N. The full InChI is InChI=1S/C20H22N6O/c21-15-5-7-17(8-6-15)27-20-18(24-12-16-4-2-10-23-16)13-25-19(26-20)14-3-1-9-22-11-14/h1,3,5-9,11,13,16,23-24H,2,4,10,12,21H2/t16-/m0/s1.
What are the key properties of 4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine?
4-(4-aminophenoxy)-2-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine has a molecular weight of 362.44 g/mol, XLogP of 3.08, 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-pyridin-3-yl-N-[[(2S)-pyrrolidin-2-yl]methyl]pyrimidin-5-amine is sourced from PubChem (CID 52938594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).