5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide

C17H20N6O3S — CID 59647228

IUPAC5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[C@@H](CO)Nc1nc(-c2cncc(OC)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H20N6O3S/c1-3-9(7-24)21-17-22-13(8-4-10(26-2)6-20-5-8)11-12(18)14(15(19)25)27-16(11)23-17/h4-6,9,24H,3,7,18H2,1-2H3,(H2,19,25)(H,21,22,23)/t9-/m0/s1
InChIKeyCQZBGGXMBKUPSF-VIFPVBQESA-N
MW388.45 g/mol
LogP1.63
Rot. Bonds7

About 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59647228) has the molecular formula C17H20N6O3S and a molecular weight of 388.45 g/mol. Its IUPAC name is 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID59647228
Molecular FormulaC17H20N6O3S
Molecular Weight388.45 g/mol
Exact Mass388.13
IUPAC Name5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCC[C@@H](CO)Nc1nc(-c2cncc(OC)c2)c2c(N)c(C(N)=O)sc2n1
InChIInChI=1S/C17H20N6O3S/c1-3-9(7-24)21-17-22-13(8-4-10(26-2)6-20-5-8)11-12(18)14(15(19)25)27-16(11)23-17/h4-6,9,24H,3,7,18H2,1-2H3,(H2,19,25)(H,21,22,23)/t9-/m0/s1
InChIKeyCQZBGGXMBKUPSF-VIFPVBQESA-N
XLogP1.63
TPSA149.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 59647228) is 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide is CC[C@@H](CO)Nc1nc(-c2cncc(OC)c2)c2c(N)c(C(N)=O)sc2n1.
What is the InChIKey of 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CQZBGGXMBKUPSF-VIFPVBQESA-N. The full InChI is InChI=1S/C17H20N6O3S/c1-3-9(7-24)21-17-22-13(8-4-10(26-2)6-20-5-8)11-12(18)14(15(19)25)27-16(11)23-17/h4-6,9,24H,3,7,18H2,1-2H3,(H2,19,25)(H,21,22,23)/t9-/m0/s1.
What are the key properties of 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 388.45 g/mol, XLogP of 1.63, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[[(2S)-1-hydroxybutan-2-yl]amino]-4-(5-methoxy-3-pyridinyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59647228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).