3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid

C18H18F3N5O3S — CID 70927246

IUPAC3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid
SMILESCOCCNc1nc(NCC(F)(F)F)c2nc(-c3cccc(S(=O)O)c3)ccc2n1
InChIInChI=1S/C18H18F3N5O3S/c1-29-8-7-22-17-25-14-6-5-13(11-3-2-4-12(9-11)30(27)28)24-15(14)16(26-17)23-10-18(19,20)21/h2-6,9H,7-8,10H2,1H3,(H,27,28)(H2,22,23,25,26)
InChIKeyRXZRKKBFUYPZMQ-UHFFFAOYSA-N
MW441.44 g/mol
LogP3.30
Rot. Bonds8

About 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid

3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid (PubChem CID 70927246) has the molecular formula C18H18F3N5O3S and a molecular weight of 441.44 g/mol. Its IUPAC name is 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid.

Molecular Properties

Compound Name3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid
PubChem CID70927246
Molecular FormulaC18H18F3N5O3S
Molecular Weight441.44 g/mol
Exact Mass441.11
IUPAC Name3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid
SMILESCOCCNc1nc(NCC(F)(F)F)c2nc(-c3cccc(S(=O)O)c3)ccc2n1
InChIInChI=1S/C18H18F3N5O3S/c1-29-8-7-22-17-25-14-6-5-13(11-3-2-4-12(9-11)30(27)28)24-15(14)16(26-17)23-10-18(19,20)21/h2-6,9H,7-8,10H2,1H3,(H,27,28)(H2,22,23,25,26)
InChIKeyRXZRKKBFUYPZMQ-UHFFFAOYSA-N
XLogP3.30
TPSA109.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.44
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-N-cyclopropyl-6-(3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275364
2-N-[(3-fluoro-4-methylphenyl)methyl]-6-(4-methoxy-3-methylsulfonylphenyl)-4-N-(2,2,2-trifluoroethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 58275512
2-chloro-5-[2-[[6-(4-fluorophenyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 67163408
6-(4-fluorophenyl)-4-N-(2-methoxyethyl)pyrido[3,2-d]pyrimidine-2,4-diamine
CID 69081048
[4-[2-[(4-sulfamoylphenyl)methylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]phenyl]carbamic acid
CID 69319720
4-[(1R)-1-[[6-(5-methylsulfonyl-3-pyridinyl)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 58275404
2-ethoxy-5-[2-[1-(4-sulfamoylphenyl)ethylamino]-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfonamide
CID 76738433
6-(3-chlorophenyl)-2-(2-methoxyethylamino)-N-methylpyridine-3-carboxamide
CID 126473970
2-N-propyl-4-N-(2,2,2-trifluoroethyl)quinazoline-2,4-diamine
CID 80778175
1-[3-[2-(2-methoxyethylamino)pyrimidin-5-yl]phenyl]ethanone
CID 163344818
6-(3-aminophenyl)-4-ethoxy-N-[(4-fluorophenyl)methyl]pyrido[3,2-d]pyrimidin-2-amine
CID 69319400
N-[2-fluoro-5-[[[6-(4-fluorophenyl)-4-[[1-(trifluoromethyl)cyclopropyl]amino]pyrido[3,2-d]pyrimidin-2-yl]amino]methyl]phenyl]methanesulfonamide
CID 67161822

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid?
The IUPAC name of 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid (CID 70927246) is 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid.
What is the SMILES notation for 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid?
The canonical SMILES for 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid is COCCNc1nc(NCC(F)(F)F)c2nc(-c3cccc(S(=O)O)c3)ccc2n1.
What is the InChIKey of 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid?
The InChIKey is RXZRKKBFUYPZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O3S/c1-29-8-7-22-17-25-14-6-5-13(11-3-2-4-12(9-11)30(27)28)24-15(14)16(26-17)23-10-18(19,20)21/h2-6,9H,7-8,10H2,1H3,(H,27,28)(H2,22,23,25,26).
What are the key properties of 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid?
3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid has a molecular weight of 441.44 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethylamino)-4-(2,2,2-trifluoroethylamino)pyrido[3,2-d]pyrimidin-6-yl]benzenesulfinic acid is sourced from PubChem (CID 70927246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).