3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine

C26H31N5O2 — CID 154487071

IUPAC3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine
SMILESC[C@@H]1COCCN1c1cc(C#CC2CC2)c2ccnc(C(C=CN)=NC3CCCCO3)c2n1
InChIInChI=1S/C26H31N5O2/c1-18-17-32-15-13-31(18)23-16-20(8-7-19-5-6-19)21-10-12-28-26(25(21)30-23)22(9-11-27)29-24-4-2-3-14-33-24/h9-12,16,18-19,24H,2-6,13-15,17,27H2,1H3/t18-,24?/m1/s1
InChIKeyXJLFYDBJFQCQID-QFADGXAASA-N
MW445.57 g/mol
LogP3.40
Rot. Bonds4

About 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine

3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine (PubChem CID 154487071) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine.

Molecular Properties

Compound Name3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine
PubChem CID154487071
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine
SMILESC[C@@H]1COCCN1c1cc(C#CC2CC2)c2ccnc(C(C=CN)=NC3CCCCO3)c2n1
InChIInChI=1S/C26H31N5O2/c1-18-17-32-15-13-31(18)23-16-20(8-7-19-5-6-19)21-10-12-28-26(25(21)30-23)22(9-11-27)29-24-4-2-3-14-33-24/h9-12,16,18-19,24H,2-6,13-15,17,27H2,1H3/t18-,24?/m1/s1
InChIKeyXJLFYDBJFQCQID-QFADGXAASA-N
XLogP3.40
TPSA85.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine with MolForge

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Related Compounds

tert-butyl N-[2-[2-[[(Z)-2-amino-1-[8-[(Z)-C-[(Z)-2-aminoethenyl]-N-(oxan-2-yl)carbonimidoyl]-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-4-yl]ethenyl]amino]ethoxy]ethyl]carbamate
CID 177233844
3-methylimino-3-[2-(3-methylmorpholin-4-yl)-8-(1H-pyrazol-5-yl)-1,7-naphthyridin-4-yl]prop-1-en-1-amine
CID 174037628
3-[2-[(3R)-3-methylmorpholin-4-yl]-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-4-yl]pyridin-2-amine
CID 118869281
(Z)-3-imino-1-[2-(3-methylmorpholin-4-yl)-4-piperidin-4-yl-1,7-naphthyridin-8-yl]prop-1-en-1-amine
CID 134446678
[1-[4-acetyl-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]-3-iminoprop-1-enyl]-(oxan-2-yl)azanium
CID 148903429
4-[4-cyclopropyl-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 118869367
(Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-(2-methylpyrazol-3-yl)-1,7-naphthyridin-8-yl]prop-1-en-1-amine
CID 146555770
(Z)-3-imino-1-[2-[(3R)-3-methylmorpholin-4-yl]-4-(thian-4-yl)-1,7-naphthyridin-8-yl]prop-1-en-1-amine
CID 134446601
3-methyl-4-[4-(3-methyl-2-pyridinyl)-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]morpholine
CID 134446600
4-[4-chloro-8-[2-(oxan-2-yl)pyrazol-3-yl]-1,7-naphthyridin-2-yl]-3-methylmorpholine
CID 134446399
[3-amino-3-[4-(1-azaniumylidene-2-cyclopropyl-2-hydrazinylideneethyl)-2-(3-methylmorpholin-4-yl)-1,7-naphthyridin-8-yl]prop-2-enylidene]azanium
CID 163665340
4-(4,8-dichloro-1,7-naphthyridin-2-yl)-3-methylmorpholine
CID 134446451

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine?
The IUPAC name of 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine (CID 154487071) is 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine.
What is the SMILES notation for 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine?
The canonical SMILES for 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine is C[C@@H]1COCCN1c1cc(C#CC2CC2)c2ccnc(C(C=CN)=NC3CCCCO3)c2n1.
What is the InChIKey of 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine?
The InChIKey is XJLFYDBJFQCQID-QFADGXAASA-N. The full InChI is InChI=1S/C26H31N5O2/c1-18-17-32-15-13-31(18)23-16-20(8-7-19-5-6-19)21-10-12-28-26(25(21)30-23)22(9-11-27)29-24-4-2-3-14-33-24/h9-12,16,18-19,24H,2-6,13-15,17,27H2,1H3/t18-,24?/m1/s1.
What are the key properties of 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine?
3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine has a molecular weight of 445.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-cyclopropylethynyl)-2-[(3R)-3-methylmorpholin-4-yl]-1,7-naphthyridin-8-yl]-3-(oxan-2-ylimino)prop-1-en-1-amine is sourced from PubChem (CID 154487071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).