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

C32H37ClN8O5S2 — CID 158535397

IUPAC[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.O=S1CCc2nc(Cl)nc(NC3(CO)CC3)c21
InChIInChI=1S/C22H25N5O3S.C10H12ClN3O2S/c23-13-15-1-3-16(4-2-15)30-17-5-10-27(11-6-17)21-24-18-7-12-31(29)19(18)20(25-21)26-22(14-28)8-9-22;11-9-12-6-1-4-17(16)7(6)8(13-9)14-10(5-15)2-3-10/h1-4,17,28H,5-12,14H2,(H,24,25,26);15H,1-5H2,(H,12,13,14)
InChIKeyHNWNVISUOHTNFY-UHFFFAOYSA-N
MW713.29 g/mol
LogP2.73
Rot. Bonds9

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

[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile (PubChem CID 158535397) has the molecular formula C32H37ClN8O5S2 and a molecular weight of 713.29 g/mol. Its IUPAC name is [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile
PubChem CID158535397
Molecular FormulaC32H37ClN8O5S2
Molecular Weight713.29 g/mol
Exact Mass712.20
IUPAC Name[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.O=S1CCc2nc(Cl)nc(NC3(CO)CC3)c21
InChIInChI=1S/C22H25N5O3S.C10H12ClN3O2S/c23-13-15-1-3-16(4-2-15)30-17-5-10-27(11-6-17)21-24-18-7-12-31(29)19(18)20(25-21)26-22(14-28)8-9-22;11-9-12-6-1-4-17(16)7(6)8(13-9)14-10(5-15)2-3-10/h1-4,17,28H,5-12,14H2,(H,24,25,26);15H,1-5H2,(H,12,13,14)
InChIKeyHNWNVISUOHTNFY-UHFFFAOYSA-N
XLogP2.73
TPSA186.48 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.29
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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Related Compounds

4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]benzonitrile
CID 25267792
[1-[[2-[4-(3-methylphenyl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25266376
[1-[[2-[4-(1H-imidazol-5-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25267439
[1-[[5-oxo-2-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25270930
(5S)-2-[4-(4-chlorophenoxy)piperidin-1-yl]-4-piperidin-1-yl-6,7-dihydrothieno[3,2-d]pyrimidine 5-oxide
CID 175478097
3-[4-[1-[(5R)-4-[[1-(hydroxymethyl)cyclobutyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]azetidin-3-yl]oxyphenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
CID 176913296
[1-[[(5R)-2-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868918
[1-[[(5R)-2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.1]heptan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176868875
4-[[1-[4-(oxan-4-ylamino)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methyl]benzonitrile
CID 90221634
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866487
[1-[[2-[6-(4-chlorophenyl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866638
[1-[[2-[4-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)piperidin-1-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867136

Frequently Asked Questions

What is the IUPAC name of [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile (CID 158535397) is [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CCN(c3nc4c(c(NC5(CO)CC5)n3)S(=O)CC4)CC2)cc1.O=S1CCc2nc(Cl)nc(NC3(CO)CC3)c21.
What is the InChIKey of [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is HNWNVISUOHTNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O3S.C10H12ClN3O2S/c23-13-15-1-3-16(4-2-15)30-17-5-10-27(11-6-17)21-24-18-7-12-31(29)19(18)20(25-21)26-22(14-28)8-9-22;11-9-12-6-1-4-17(16)7(6)8(13-9)14-10(5-15)2-3-10/h1-4,17,28H,5-12,14H2,(H,24,25,26);15H,1-5H2,(H,12,13,14).
What are the key properties of [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile?
[1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 713.29 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-chloro-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl)amino]cyclopropyl]methanol;4-[1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 158535397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).