5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

C16H16FN5O3S — CID 59647035

IUPAC5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC[C@@H](CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C16H16FN5O3S/c1-6(5-23)20-16-21-12(7-3-2-4-8(24)10(7)17)9-11(18)13(14(19)25)26-15(9)22-16/h2-4,6,23-24H,5,18H2,1H3,(H2,19,25)(H,20,21,22)/t6-/m0/s1
InChIKeySNWMGHZFWGADPF-LURJTMIESA-N
MW377.40 g/mol
LogP1.68
Rot. Bonds5

About 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647035) has the molecular formula C16H16FN5O3S and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647035
Molecular FormulaC16H16FN5O3S
Molecular Weight377.40 g/mol
Exact Mass377.10
IUPAC Name5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESC[C@@H](CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C16H16FN5O3S/c1-6(5-23)20-16-21-12(7-3-2-4-8(24)10(7)17)9-11(18)13(14(19)25)26-15(9)22-16/h2-4,6,23-24H,5,18H2,1H3,(H2,19,25)(H,20,21,22)/t6-/m0/s1
InChIKeySNWMGHZFWGADPF-LURJTMIESA-N
XLogP1.68
TPSA147.38 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 59647035) is 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is C[C@@H](CO)Nc1nc(-c2cccc(O)c2F)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is SNWMGHZFWGADPF-LURJTMIESA-N. The full InChI is InChI=1S/C16H16FN5O3S/c1-6(5-23)20-16-21-12(7-3-2-4-8(24)10(7)17)9-11(18)13(14(19)25)26-15(9)22-16/h2-4,6,23-24H,5,18H2,1H3,(H2,19,25)(H,20,21,22)/t6-/m0/s1.
What are the key properties of 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 377.40 g/mol, XLogP of 1.68, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2-fluoro-3-hydroxyphenyl)-2-[[(2S)-1-hydroxypropan-2-yl]amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59647035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).