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Nerandomilast

C20H25ClN6O2S — CID 166177189

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Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1
InChIKeyUHYCLWAANUGUMN-SSEXGKCCSA-N
MW448.98 g/mol
LogP2.29
Rot. Bonds5

About Nerandomilast

Nerandomilast (PubChem CID 166177189) has the molecular formula C20H25ClN6O2S and a molecular weight of 448.98 g/mol. Its IUPAC name is [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.

Molecular Properties

Compound NameNerandomilast
PubChem CID166177189
Molecular FormulaC20H25ClN6O2S
Molecular Weight448.98 g/mol
Exact Mass448.14
IUPAC Name[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
SMILESO=[S@@]1CCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21
InChIInChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1
InChIKeyUHYCLWAANUGUMN-SSEXGKCCSA-N
XLogP2.29
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

example 2 [WO2013026797A1]
CID 71278111
(5R)-N-[1-(difluoromethoxymethyl)cyclobutyl]-5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 176866269
N-[1-(difluoromethoxymethyl)cyclobutyl]-2-[4-(5-ethynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 176868876
(5S)-N-[1-(difluoromethoxymethyl)cyclobutyl]-5-oxo-2-[4-(5-prop-1-ynylpyrimidin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-amine
CID 176869160
[1-[[(5R)-2-[(2S)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]-3,3-difluorocyclobutyl]methanol
CID 170565086
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866233
[1-[[(5S)-5-oxo-2-[4-[5-(pentafluoro-lambda6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]spiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclopropane]-4-yl]amino]cyclobutyl]methanol
CID 176866249
[1-[[(5R)-2-[[4-(5-chloropyrimidin-2-yl)-1-oxothian-1-ylidene]amino]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866260
[1-[[5-Oxo-9-[4-[5-(pentafluoro-lambda6-sulfanyl)pyrimidin-2-yl]piperidin-1-yl]-5lambda4-thia-8,10-diazatricyclo[4.4.0.02,4]deca-1(6),7,9-trien-7-yl]amino]cyclobutyl]methanol
CID 176866309
[1-[[2-[6-(5-chloropyrimidin-2-yl)-2-azaspiro[3.3]heptan-2-yl]-6,6-difluoro-5-oxo-7H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866322
[1-[[2-[6-(5-chloropyrimidin-2-yl)-2-azaspiro[3.3]heptan-2-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866324
[1-[[2-[3-(5-chloropyrimidin-2-yl)-6-azabicyclo[3.1.1]heptan-6-yl]-7,7-difluoro-5-oxo-6H-thieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866353

Frequently Asked Questions

What is the IUPAC name of Nerandomilast?
The IUPAC name of Nerandomilast (CID 166177189) is [1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol.
What is the SMILES notation for Nerandomilast?
The canonical SMILES for Nerandomilast is O=[S@@]1CCc2nc(N3CCC(c4ncc(Cl)cn4)CC3)nc(NC3(CO)CCC3)c21.
What is the InChIKey of Nerandomilast?
The InChIKey is UHYCLWAANUGUMN-SSEXGKCCSA-N. The full InChI is InChI=1S/C20H25ClN6O2S/c21-14-10-22-17(23-11-14)13-2-7-27(8-3-13)19-24-15-4-9-30(29)16(15)18(25-19)26-20(12-28)5-1-6-20/h10-11,13,28H,1-9,12H2,(H,24,25,26)/t30-/m1/s1.
What are the key properties of Nerandomilast?
Nerandomilast has a molecular weight of 448.98 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Nerandomilast is sourced from PubChem (CID 166177189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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