[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol

C20H18Cl2F2N6O2S — CID 143672980

IUPAC[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(O)NCC(F)F)sc2n1
InChIInChI=1S/C20H18Cl2F2N6O2S/c21-10-6-12(22)16(13(7-10)32-5-4-30-3-1-2-27-30)17-11-8-14(18(31)26-9-15(23)24)33-19(11)29-20(25)28-17/h1-3,6-8,15,18,26,31H,4-5,9H2,(H2,25,28,29)
InChIKeyMEMWTYJNOLFTIJ-UHFFFAOYSA-N
MW515.37 g/mol
LogP4.37
Rot. Bonds9

About [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol

[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol (PubChem CID 143672980) has the molecular formula C20H18Cl2F2N6O2S and a molecular weight of 515.37 g/mol. Its IUPAC name is [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol.

Molecular Properties

Compound Name[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol
PubChem CID143672980
Molecular FormulaC20H18Cl2F2N6O2S
Molecular Weight515.37 g/mol
Exact Mass514.06
IUPAC Name[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol
SMILESNc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(O)NCC(F)F)sc2n1
InChIInChI=1S/C20H18Cl2F2N6O2S/c21-10-6-12(22)16(13(7-10)32-5-4-30-3-1-2-27-30)17-11-8-14(18(31)26-9-15(23)24)33-19(11)29-20(25)28-17/h1-3,6-8,15,18,26,31H,4-5,9H2,(H2,25,28,29)
InChIKeyMEMWTYJNOLFTIJ-UHFFFAOYSA-N
XLogP4.37
TPSA111.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.37
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol with MolForge

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Related Compounds

2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylic Acid(2,2-Difluoroethyl)amide
CID 53236351
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2,2-trifluoroethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 53236589
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2,2-difluoroethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24967332
2-amino-N-cyclopropyl-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 24966965
2-amino-N-(3-azabicyclo[3.1.0]hexan-6-yl)-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 24966966
2-Amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 24966967
4-[2,4-Dichloro-6-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]thieno[2,3-d]pyrimidin-2-amine
CID 24967698
4-[2,4-Dichloro-6-(2-pyrazol-1-ylpropoxy)phenyl]thieno[2,3-d]pyrimidin-2-amine
CID 24968056
Ethyl 2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 24968058
2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-N-(2-hydroxyethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59275944
7-[2,4-Dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-[1,3]thiazolo[5,4-d]pyrimidin-5-amine
CID 69167080
7-[2,4-Dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]-5-methylsulfanyl-[1,3]thiazolo[5,4-d]pyrimidine
CID 69167430

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol?
The IUPAC name of [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol (CID 143672980) is [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol.
What is the SMILES notation for [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol?
The canonical SMILES for [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol is Nc1nc(-c2c(Cl)cc(Cl)cc2OCCn2cccn2)c2cc(C(O)NCC(F)F)sc2n1.
What is the InChIKey of [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol?
The InChIKey is MEMWTYJNOLFTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2F2N6O2S/c21-10-6-12(22)16(13(7-10)32-5-4-30-3-1-2-27-30)17-11-8-14(18(31)26-9-15(23)24)33-19(11)29-20(25)28-17/h1-3,6-8,15,18,26,31H,4-5,9H2,(H2,25,28,29).
What are the key properties of [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol?
[2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol has a molecular weight of 515.37 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-[2,4-dichloro-6-(2-pyrazol-1-ylethoxy)phenyl]thieno[2,3-d]pyrimidin-6-yl]-(2,2-difluoroethylamino)methanol is sourced from PubChem (CID 143672980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).