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

C25H30N6O4S — CID 176913296

IUPAC3-[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
SMILESCC1CC(=O)NN=C1c1ccc(OC2CN(c3nc4c(c(NC5(CO)CCC5)n3)[S@](=O)CC4)C2)cc1
InChIInChI=1S/C25H30N6O4S/c1-15-11-20(33)29-30-21(15)16-3-5-17(6-4-16)35-18-12-31(13-18)24-26-19-7-10-36(34)22(19)23(27-24)28-25(14-32)8-2-9-25/h3-6,15,18,32H,2,7-14H2,1H3,(H,29,33)(H,26,27,28)/t15?,36-/m1/s1
InChIKeyAHAKKKXCMNQNPG-AJWLVHDISA-N
MW510.62 g/mol
LogP1.59
Rot. Bonds7

About 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

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 (PubChem CID 176913296) has the molecular formula C25H30N6O4S and a molecular weight of 510.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID176913296
Molecular FormulaC25H30N6O4S
Molecular Weight510.62 g/mol
Exact Mass510.20
IUPAC Name3-[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
SMILESCC1CC(=O)NN=C1c1ccc(OC2CN(c3nc4c(c(NC5(CO)CCC5)n3)[S@](=O)CC4)C2)cc1
InChIInChI=1S/C25H30N6O4S/c1-15-11-20(33)29-30-21(15)16-3-5-17(6-4-16)35-18-12-31(13-18)24-26-19-7-10-36(34)22(19)23(27-24)28-25(14-32)8-2-9-25/h3-6,15,18,32H,2,7-14H2,1H3,(H,29,33)(H,26,27,28)/t15?,36-/m1/s1
InChIKeyAHAKKKXCMNQNPG-AJWLVHDISA-N
XLogP1.59
TPSA129.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.62
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

[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
[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
[1-[[2-[2-(4-chlorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869013
[1-[[2-[2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-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 176866888
[1-[[(5R)-2-[(3aR,6aS)-5-(4-chlorophenyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methyl carbamate
CID 176868271
[1-[[2-(4-cyclohexa-1,3-dien-1-ylpiperidin-1-yl)-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 149156432
[1-[[2-[6-(5-chloropyrimidin-2-yl)-3-azabicyclo[3.1.0]hexan-3-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866997
[1-[[(5R)-2-[5-(4-ethynylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176869348
1'-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]-5-methylspiro[4a,5-dihydro-1H-3,1-benzoxazine-4,4'-piperidine]-2-one
CID 163787403
[1-[[2-[8-(4-bromophenyl)-3,8-diazabicyclo[4.2.0]octan-3-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 70266833
[1-[[(5S)-2-[5-(5-chloropyrimidin-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867014
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CC(=O)NN=C1c1ccc(OC2CN(c3nc4c(c(NC5(CO)CCC5)n3)[S@](=O)CC4)C2)cc1.
What is the InChIKey of 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?
The InChIKey is AHAKKKXCMNQNPG-AJWLVHDISA-N. The full InChI is InChI=1S/C25H30N6O4S/c1-15-11-20(33)29-30-21(15)16-3-5-17(6-4-16)35-18-12-31(13-18)24-26-19-7-10-36(34)22(19)23(27-24)28-25(14-32)8-2-9-25/h3-6,15,18,32H,2,7-14H2,1H3,(H,29,33)(H,26,27,28)/t15?,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 510.62 g/mol, XLogP of 1.59, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176913296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).