N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

C25H25N7O2S — CID 53304103

IUPACN-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2cc(Nc3nc4c(cc3OC)CN(C)CC4)nc3ccnn23)c1
InChIInChI=1S/C25H25N7O2S/c1-4-23(33)27-17-6-5-7-18(13-17)35-24-14-21(29-22-8-10-26-32(22)24)30-25-20(34-3)12-16-15-31(2)11-9-19(16)28-25/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29,30)
InChIKeyVHWFDMVZLVVHDE-UHFFFAOYSA-N
MW487.59 g/mol
LogP4.14
Rot. Bonds7

About N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide

N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (PubChem CID 53304103) has the molecular formula C25H25N7O2S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
PubChem CID53304103
Molecular FormulaC25H25N7O2S
Molecular Weight487.59 g/mol
Exact Mass487.18
IUPAC NameN-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Sc2cc(Nc3nc4c(cc3OC)CN(C)CC4)nc3ccnn23)c1
InChIInChI=1S/C25H25N7O2S/c1-4-23(33)27-17-6-5-7-18(13-17)35-24-14-21(29-22-8-10-26-32(22)24)30-25-20(34-3)12-16-15-31(2)11-9-19(16)28-25/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29,30)
InChIKeyVHWFDMVZLVVHDE-UHFFFAOYSA-N
XLogP4.14
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.59
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?
The IUPAC name of N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide (CID 53304103) is N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?
The canonical SMILES for N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Sc2cc(Nc3nc4c(cc3OC)CN(C)CC4)nc3ccnn23)c1.
What is the InChIKey of N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?
The InChIKey is VHWFDMVZLVVHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O2S/c1-4-23(33)27-17-6-5-7-18(13-17)35-24-14-21(29-22-8-10-26-32(22)24)30-25-20(34-3)12-16-15-31(2)11-9-19(16)28-25/h4-8,10,12-14H,1,9,11,15H2,2-3H3,(H,27,33)(H,28,29,30).
What are the key properties of N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide?
N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide has a molecular weight of 487.59 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(3-methoxy-6-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-yl)amino]pyrazolo[1,5-a]pyrimidin-7-yl]sulfanylphenyl]prop-2-enamide is sourced from PubChem (CID 53304103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).