N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine

C26H31FN8 — CID 135202644

IUPACN-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESC/N=C(/c1cc(-c2nc(Nc3ccc4c(n3)CCN(C3CNC3)C4)ncc2F)ccc1N)C(C)C
InChIInChI=1S/C26H31FN8/c1-15(2)24(29-3)19-10-16(4-6-21(19)28)25-20(27)13-31-26(34-25)33-23-7-5-17-14-35(18-11-30-12-18)9-8-22(17)32-23/h4-7,10,13,15,18,30H,8-9,11-12,14,28H2,1-3H3,(H,31,32,33,34)/b29-24+
InChIKeyJZCAMROLJOIKHV-RMLRFSFXSA-N
MW474.59 g/mol
LogP3.41
Rot. Bonds6

About N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine

N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine (PubChem CID 135202644) has the molecular formula C26H31FN8 and a molecular weight of 474.59 g/mol. Its IUPAC name is N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine.

Molecular Properties

Compound NameN-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
PubChem CID135202644
Molecular FormulaC26H31FN8
Molecular Weight474.59 g/mol
Exact Mass474.27
IUPAC NameN-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
SMILESC/N=C(/c1cc(-c2nc(Nc3ccc4c(n3)CCN(C3CNC3)C4)ncc2F)ccc1N)C(C)C
InChIInChI=1S/C26H31FN8/c1-15(2)24(29-3)19-10-16(4-6-21(19)28)25-20(27)13-31-26(34-25)33-23-7-5-17-14-35(18-11-30-12-18)9-8-22(17)32-23/h4-7,10,13,15,18,30H,8-9,11-12,14,28H2,1-3H3,(H,31,32,33,34)/b29-24+
InChIKeyJZCAMROLJOIKHV-RMLRFSFXSA-N
XLogP3.41
TPSA104.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The IUPAC name of N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine (CID 135202644) is N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine.
What is the SMILES notation for N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The canonical SMILES for N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine is C/N=C(/c1cc(-c2nc(Nc3ccc4c(n3)CCN(C3CNC3)C4)ncc2F)ccc1N)C(C)C.
What is the InChIKey of N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
The InChIKey is JZCAMROLJOIKHV-RMLRFSFXSA-N. The full InChI is InChI=1S/C26H31FN8/c1-15(2)24(29-3)19-10-16(4-6-21(19)28)25-20(27)13-31-26(34-25)33-23-7-5-17-14-35(18-11-30-12-18)9-8-22(17)32-23/h4-7,10,13,15,18,30H,8-9,11-12,14,28H2,1-3H3,(H,31,32,33,34)/b29-24+.
What are the key properties of N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine?
N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine has a molecular weight of 474.59 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-3-(N-methyl-C-propan-2-ylcarbonimidoyl)phenyl]-5-fluoropyrimidin-2-yl]-6-(azetidin-3-yl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine is sourced from PubChem (CID 135202644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).