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

C23H29N5O4S — CID 163787403

IUPAC1'-[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
SMILESCC1C=CC=C2NC(=O)OC3(CCN(c4nc5c(c(NC6(CO)CC6)n4)S(=O)CC5)CC3)C21
InChIInChI=1S/C23H29N5O4S/c1-14-3-2-4-15-17(14)23(32-21(30)25-15)8-10-28(11-9-23)20-24-16-5-12-33(31)18(16)19(26-20)27-22(13-29)6-7-22/h2-4,14,17,29H,5-13H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyMTSQMJGQYSWMRC-UHFFFAOYSA-N
MW471.58 g/mol
LogP1.86
Rot. Bonds4

About 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

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 (PubChem CID 163787403) has the molecular formula C23H29N5O4S and a molecular weight of 471.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1'-[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
PubChem CID163787403
Molecular FormulaC23H29N5O4S
Molecular Weight471.58 g/mol
Exact Mass471.19
IUPAC Name1'-[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
SMILESCC1C=CC=C2NC(=O)OC3(CCN(c4nc5c(c(NC6(CO)CC6)n4)S(=O)CC5)CC3)C21
InChIInChI=1S/C23H29N5O4S/c1-14-3-2-4-15-17(14)23(32-21(30)25-15)8-10-28(11-9-23)20-24-16-5-12-33(31)18(16)19(26-20)27-22(13-29)6-7-22/h2-4,14,17,29H,5-13H2,1H3,(H,25,30)(H,24,26,27)
InChIKeyMTSQMJGQYSWMRC-UHFFFAOYSA-N
XLogP1.86
TPSA116.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.58
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

[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-[4-(1H-imidazol-5-yl)piperidin-1-yl]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-4-yl]amino]cyclopropyl]methanol
CID 25267439
4-(3-fluoro-5-methylphenyl)-1-[4-[[1-(hydroxymethyl)cyclopropyl]amino]-5-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]piperidin-4-ol
CID 58117706
[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-[[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
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-[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-[[(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
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-[(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-[4-(5-chloropyrimidin-2-yl)piperazin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176866603
[1-[[2-[4-(2,4-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl)piperidin-1-yl]-5-oxo-6,7,8,9-tetrahydrothiepino[3,2-d]pyrimidin-4-yl]amino]cyclobutyl]methanol
CID 176867773

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C=CC=C2NC(=O)OC3(CCN(c4nc5c(c(NC6(CO)CC6)n4)S(=O)CC5)CC3)C21.
What is the InChIKey of 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?
The InChIKey is MTSQMJGQYSWMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4S/c1-14-3-2-4-15-17(14)23(32-21(30)25-15)8-10-28(11-9-23)20-24-16-5-12-33(31)18(16)19(26-20)27-22(13-29)6-7-22/h2-4,14,17,29H,5-13H2,1H3,(H,25,30)(H,24,26,27).
What are the key properties of 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?
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 has a molecular weight of 471.58 g/mol, XLogP of 1.86, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163787403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).