N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide

C23H25F2N5O3S — CID 122669670

IUPACN-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide
SMILESCC1c2cnc(-c3ccccn3)nc2CCN1c1cc(F)c(F)c(OCCCNS(C)(=O)=O)c1
InChIInChI=1S/C23H25F2N5O3S/c1-15-17-14-27-23(20-6-3-4-8-26-20)29-19(17)7-10-30(15)16-12-18(24)22(25)21(13-16)33-11-5-9-28-34(2,31)32/h3-4,6,8,12-15,28H,5,7,9-11H2,1-2H3
InChIKeyJHXPRVQBHISSSI-UHFFFAOYSA-N
MW489.55 g/mol
LogP3.26
Rot. Bonds8

About N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide

N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide (PubChem CID 122669670) has the molecular formula C23H25F2N5O3S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide
PubChem CID122669670
Molecular FormulaC23H25F2N5O3S
Molecular Weight489.55 g/mol
Exact Mass489.16
IUPAC NameN-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide
SMILESCC1c2cnc(-c3ccccn3)nc2CCN1c1cc(F)c(F)c(OCCCNS(C)(=O)=O)c1
InChIInChI=1S/C23H25F2N5O3S/c1-15-17-14-27-23(20-6-3-4-8-26-20)29-19(17)7-10-30(15)16-12-18(24)22(25)21(13-16)33-11-5-9-28-34(2,31)32/h3-4,6,8,12-15,28H,5,7,9-11H2,1-2H3
InChIKeyJHXPRVQBHISSSI-UHFFFAOYSA-N
XLogP3.26
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.55
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide with MolForge

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Related Compounds

(4S)-6-fluoro-4-[(2R,4S)-2-pyridin-2-yl-4-(trifluoromethyl)piperidin-1-yl]-N-pyrimidin-4-yl-3,4-dihydro-2H-chromene-7-sulfonamide
CID 138393286
3-{[4-(2-{[3-(1,1,2,2-Tetrafluoroethoxy)phenyl]amino}pyrimidin-4-yl)pyridin-2-yl]amino}propan-1-ol
CID 19967010
(4-Pyridin-4-yl-pyrimidin-2-yl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-phenyl]-amine
CID 9799152
N-[3-[2-(diethylamino)ethoxy]phenyl]-4-pyridin-4-ylpyrimidin-2-amine
CID 14347174
4-(3-Methoxyanilino)-2-(3-pyridinyl)-6-(trifluoromethyl)pyrimidine
CID 22732443
N-phenyl-4-propan-2-yloxy-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxamide
CID 53232478
7-Methoxy-4-[4-[2-(sulfamoylamino)ethyl]piperidin-1-yl]quinazoline
CID 54583395
US10450297, Example 281
CID 57584717
US10450297, Example 93
CID 57584743
US10450297, Example 282
CID 57584752
5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)-N-(3-methoxy-4-piperazin-1-ylphenyl)pyrimidin-2-amine
CID 139390147
N-(3-ethoxyphenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54580547

Frequently Asked Questions

What is the IUPAC name of N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide?
The IUPAC name of N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide (CID 122669670) is N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide is CC1c2cnc(-c3ccccn3)nc2CCN1c1cc(F)c(F)c(OCCCNS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide?
The InChIKey is JHXPRVQBHISSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O3S/c1-15-17-14-27-23(20-6-3-4-8-26-20)29-19(17)7-10-30(15)16-12-18(24)22(25)21(13-16)33-11-5-9-28-34(2,31)32/h3-4,6,8,12-15,28H,5,7,9-11H2,1-2H3.
What are the key properties of N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide?
N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide has a molecular weight of 489.55 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2,3-difluoro-5-(5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)phenoxy]propyl]methanesulfonamide is sourced from PubChem (CID 122669670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).