2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol

C18H21Cl2N5O3S — CID 143513597

IUPAC2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol
SMILESCOc1cc(-c2nc(NC(C)(C)CO)nc3sc(C(N)O)c(N)c23)cc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N5O3S/c1-18(2,6-26)25-17-23-13(7-4-8(19)11(20)9(5-7)28-3)10-12(21)14(15(22)27)29-16(10)24-17/h4-5,15,26-27H,6,21-22H2,1-3H3,(H,23,24,25)
InChIKeyOYTAYGXIFQHFFX-UHFFFAOYSA-N
MW458.37 g/mol
LogP3.39
Rot. Bonds6

About 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol

2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol (PubChem CID 143513597) has the molecular formula C18H21Cl2N5O3S and a molecular weight of 458.37 g/mol. Its IUPAC name is 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol
PubChem CID143513597
Molecular FormulaC18H21Cl2N5O3S
Molecular Weight458.37 g/mol
Exact Mass457.07
IUPAC Name2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol
SMILESCOc1cc(-c2nc(NC(C)(C)CO)nc3sc(C(N)O)c(N)c23)cc(Cl)c1Cl
InChIInChI=1S/C18H21Cl2N5O3S/c1-18(2,6-26)25-17-23-13(7-4-8(19)11(20)9(5-7)28-3)10-12(21)14(15(22)27)29-16(10)24-17/h4-5,15,26-27H,6,21-22H2,1-3H3,(H,23,24,25)
InChIKeyOYTAYGXIFQHFFX-UHFFFAOYSA-N
XLogP3.39
TPSA139.54 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.37
LogP ≤ 53.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[5-amino-4-(4-chlorophenyl)-2-(ethylamino)thieno[2,3-d]pyrimidin-6-yl]-(methylamino)methanol
CID 143513636
5-amino-4-(3,4-dichlorophenyl)-2-(1-hydroxypropan-2-ylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647009
5-amino-2-(butan-2-ylamino)-4-(3-chloro-4-methylphenyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 143513310
5-amino-4-(3,4-dichlorophenyl)-2-(3-methoxypropylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647118
1-[5-amino-4-(3,4-dichlorophenyl)-2-(ethylamino)thieno[2,3-d]pyrimidin-6-yl]propan-1-one
CID 59647170
5-amino-4-(3-hydroxy-2-methylphenyl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
CID 59647378
1-[5-amino-4-(3,4-dichlorophenyl)-2-(methylamino)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647364
5-amino-4-(4-chlorophenyl)-2-(2-methoxyethylamino)thieno[2,3-d]pyrimidine-6-carboxylic acid
CID 69303095
tert-butyl (3R)-3-[[5-amino-6-carbamoyl-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 86617287
5-amino-4-(3,4-dichlorophenyl)-N-methyl-2-(methylamino)thieno[2,3-d]pyrimidine-6-carboxamide
CID 24738661
3-[[6-acetyl-5-amino-4-(3,4-dichlorophenyl)thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
CID 59647340
1-[5-amino-2-[[(2S)-1-hydroxypropan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidin-6-yl]ethanone
CID 59647073

Frequently Asked Questions

What is the IUPAC name of 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol (CID 143513597) is 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol is COc1cc(-c2nc(NC(C)(C)CO)nc3sc(C(N)O)c(N)c23)cc(Cl)c1Cl.
What is the InChIKey of 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol?
The InChIKey is OYTAYGXIFQHFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N5O3S/c1-18(2,6-26)25-17-23-13(7-4-8(19)11(20)9(5-7)28-3)10-12(21)14(15(22)27)29-16(10)24-17/h4-5,15,26-27H,6,21-22H2,1-3H3,(H,23,24,25).
What are the key properties of 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol?
2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol has a molecular weight of 458.37 g/mol, XLogP of 3.39, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-amino-6-[amino(hydroxy)methyl]-4-(3,4-dichloro-5-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 143513597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).