(3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol

C18H21N5O2S — CID 163435893

IUPAC(3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1cncc(CNc2nc(C(O)N3CC[C@H](O)C3)c3sccc3n2)c1
InChIInChI=1S/C18H21N5O2S/c1-11-6-12(8-19-7-11)9-20-18-21-14-3-5-26-16(14)15(22-18)17(25)23-4-2-13(24)10-23/h3,5-8,13,17,24-25H,2,4,9-10H2,1H3,(H,20,21,22)/t13-,17?/m0/s1
InChIKeyAULRMYBSRDSHMF-CWQZNGJJSA-N
MW371.47 g/mol
LogP2.06
Rot. Bonds5

About (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol

(3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol (PubChem CID 163435893) has the molecular formula C18H21N5O2S and a molecular weight of 371.47 g/mol. Its IUPAC name is (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol
PubChem CID163435893
Molecular FormulaC18H21N5O2S
Molecular Weight371.47 g/mol
Exact Mass371.14
IUPAC Name(3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol
SMILESCc1cncc(CNc2nc(C(O)N3CC[C@H](O)C3)c3sccc3n2)c1
InChIInChI=1S/C18H21N5O2S/c1-11-6-12(8-19-7-11)9-20-18-21-14-3-5-26-16(14)15(22-18)17(25)23-4-2-13(24)10-23/h3,5-8,13,17,24-25H,2,4,9-10H2,1H3,(H,20,21,22)/t13-,17?/m0/s1
InChIKeyAULRMYBSRDSHMF-CWQZNGJJSA-N
XLogP2.06
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 89596372
CID 89596372
CID 89596377
CID 89596377
CID 89596416
CID 89596416
CID 89596459
CID 89596459
CID 117696438
CID 117696438
CID 164524779
CID 164524779
CID 172441419
CID 172441419
CID 172452889
CID 172452889

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol (CID 163435893) is (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol is Cc1cncc(CNc2nc(C(O)N3CC[C@H](O)C3)c3sccc3n2)c1.
What is the InChIKey of (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol?
The InChIKey is AULRMYBSRDSHMF-CWQZNGJJSA-N. The full InChI is InChI=1S/C18H21N5O2S/c1-11-6-12(8-19-7-11)9-20-18-21-14-3-5-26-16(14)15(22-18)17(25)23-4-2-13(24)10-23/h3,5-8,13,17,24-25H,2,4,9-10H2,1H3,(H,20,21,22)/t13-,17?/m0/s1.
What are the key properties of (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol?
(3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol has a molecular weight of 371.47 g/mol, XLogP of 2.06, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[hydroxy-[2-[(5-methyl-3-pyridinyl)methylamino]thieno[3,2-d]pyrimidin-4-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 163435893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).