4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile

C22H25N5O2S — CID 25267792

IUPAC4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c23-13-15-1-3-16(4-2-15)17-5-10-27(11-6-17)21-24-18-7-12-30(29)19(18)20(25-21)26-22(14-28)8-9-22/h1-4,17,28H,5-12,14H2,(H,24,25,26)
InChIKeyMYAUGRKGPXWJCG-UHFFFAOYSA-N
MW423.54 g/mol
LogP2.33
Rot. Bonds5

About 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile

4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile (PubChem CID 25267792) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
PubChem CID25267792
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC Name4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
SMILESN#Cc1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1
InChIInChI=1S/C22H25N5O2S/c23-13-15-1-3-16(4-2-15)17-5-10-27(11-6-17)21-24-18-7-12-30(29)19(18)20(25-21)26-22(14-28)8-9-22/h1-4,17,28H,5-12,14H2,(H,24,25,26)
InChIKeyMYAUGRKGPXWJCG-UHFFFAOYSA-N
XLogP2.33
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
The IUPAC name of 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile (CID 25267792) is 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
The canonical SMILES for 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile is N#Cc1ccc(C2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.
What is the InChIKey of 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
The InChIKey is MYAUGRKGPXWJCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c23-13-15-1-3-16(4-2-15)17-5-10-27(11-6-17)21-24-18-7-12-30(29)19(18)20(25-21)26-22(14-28)8-9-22/h1-4,17,28H,5-12,14H2,(H,24,25,26).
What are the key properties of 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile?
4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile has a molecular weight of 423.54 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile is sourced from PubChem (CID 25267792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).