3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine

About 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine

3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine (PubChem CID 163496729) has the molecular formula C24H30F2N6O4S and a molecular weight of 536.61 g/mol. Its IUPAC name is 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine.

Molecular Properties

Compound Name	3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine
PubChem CID	163496729
Molecular Formula	C24H30F2N6O4S
Molecular Weight	536.61 g/mol
Exact Mass	536.20
IUPAC Name	3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine
SMILES	COCCS(O)(O)NCCCOc1cc(N2CCc3nc(-c4ncccn4)ncc3C2C)cc(F)c1F
InChI	InChI=1S/C24H30F2N6O4S/c1-16-18-15-29-24(23-27-6-3-7-28-23)31-20(18)5-9-32(16)17-13-19(25)22(26)21(14-17)36-10-4-8-30-37(33,34)12-11-35-2/h3,6-7,13-16,30,33-34H,4-5,8-12H2,1-2H3
InChIKey	CRJCDPGDMYYGGL-UHFFFAOYSA-N
XLogP	4.01
TPSA	125.75 Å²
H-Bond Donors	3
H-Bond Acceptors	10
Rotatable Bonds	11
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine?

The IUPAC name of 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine (CID 163496729) is 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine.

What is the SMILES notation for 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine?

The canonical SMILES for 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine is COCCS(O)(O)NCCCOc1cc(N2CCc3nc(-c4ncccn4)ncc3C2C)cc(F)c1F.

What is the InChIKey of 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine?

The InChIKey is CRJCDPGDMYYGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N6O4S/c1-16-18-15-29-24(23-27-6-3-7-28-23)31-20(18)5-9-32(16)17-13-19(25)22(26)21(14-17)36-10-4-8-30-37(33,34)12-11-35-2/h3,6-7,13-16,30,33-34H,4-5,8-12H2,1-2H3.

What are the key properties of 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine?

3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine has a molecular weight of 536.61 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,3-difluoro-5-(5-methyl-2-pyrimidin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]-N-[dihydroxy(2-methoxyethyl)-λ4-sulfanyl]propan-1-amine is sourced from PubChem (CID 163496729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).