2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

C38H35N6O4PS — CID 69171521

IUPAC2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OCC(CCc5nccs5)NP(=O)(c5ccccc5)c5ccccc5)c4)cc3c2cc1OC
InChIInChI=1S/C38H35N6O4PS/c1-46-35-19-31-30-18-33(43-38(39)32(30)23-42-34(31)20-36(35)47-2)25-17-27(22-40-21-25)48-24-26(13-14-37-41-15-16-50-37)44-49(45,28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-12,15-23,26H,13-14,24H2,1-2H3,(H2,39,43)(H,44,45)
InChIKeyUYBALDGYIKAXHA-UHFFFAOYSA-N
MW702.78 g/mol
LogP6.80
Rot. Bonds13

About 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine

2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (PubChem CID 69171521) has the molecular formula C38H35N6O4PS and a molecular weight of 702.78 g/mol. Its IUPAC name is 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.

Molecular Properties

Compound Name2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
PubChem CID69171521
Molecular FormulaC38H35N6O4PS
Molecular Weight702.78 g/mol
Exact Mass702.22
IUPAC Name2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine
SMILESCOc1cc2ncc3c(N)nc(-c4cncc(OCC(CCc5nccs5)NP(=O)(c5ccccc5)c5ccccc5)c4)cc3c2cc1OC
InChIInChI=1S/C38H35N6O4PS/c1-46-35-19-31-30-18-33(43-38(39)32(30)23-42-34(31)20-36(35)47-2)25-17-27(22-40-21-25)48-24-26(13-14-37-41-15-16-50-37)44-49(45,28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-12,15-23,26H,13-14,24H2,1-2H3,(H2,39,43)(H,44,45)
InChIKeyUYBALDGYIKAXHA-UHFFFAOYSA-N
XLogP6.80
TPSA134.37 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The IUPAC name of 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine (CID 69171521) is 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine.
What is the SMILES notation for 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The canonical SMILES for 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is COc1cc2ncc3c(N)nc(-c4cncc(OCC(CCc5nccs5)NP(=O)(c5ccccc5)c5ccccc5)c4)cc3c2cc1OC.
What is the InChIKey of 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
The InChIKey is UYBALDGYIKAXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N6O4PS/c1-46-35-19-31-30-18-33(43-38(39)32(30)23-42-34(31)20-36(35)47-2)25-17-27(22-40-21-25)48-24-26(13-14-37-41-15-16-50-37)44-49(45,28-9-5-3-6-10-28)29-11-7-4-8-12-29/h3-12,15-23,26H,13-14,24H2,1-2H3,(H2,39,43)(H,44,45).
What are the key properties of 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine?
2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine has a molecular weight of 702.78 g/mol, XLogP of 6.80, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-(diphenylphosphorylamino)-4-(1,3-thiazol-2-yl)butoxy]-3-pyridinyl]-8,9-dimethoxybenzo[f][2,7]naphthyridin-4-amine is sourced from PubChem (CID 69171521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).