8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

C26H26ClN9O3 — CID 129250519

IUPAC8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccnc(CCC(=O)N3CCC3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C26H26ClN9O3/c1-33-22-23(32-25(33)31-20-9-10-28-19(30-20)7-8-21(37)35-11-4-12-35)34(2)26(39)36(24(22)38)14-15-13-16-17(27)5-3-6-18(16)29-15/h3,5-6,9-10,13,29H,4,7-8,11-12,14H2,1-2H3,(H,28,30,31,32)
InChIKeyYNUJVKARUWWVOM-UHFFFAOYSA-N
MW548.01 g/mol
LogP2.32
Rot. Bonds7

About 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione

8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 129250519) has the molecular formula C26H26ClN9O3 and a molecular weight of 548.01 g/mol. Its IUPAC name is 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
PubChem CID129250519
Molecular FormulaC26H26ClN9O3
Molecular Weight548.01 g/mol
Exact Mass547.18
IUPAC Name8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(Nc2ccnc(CCC(=O)N3CCC3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
InChIInChI=1S/C26H26ClN9O3/c1-33-22-23(32-25(33)31-20-9-10-28-19(30-20)7-8-21(37)35-11-4-12-35)34(2)26(39)36(24(22)38)14-15-13-16-17(27)5-3-6-18(16)29-15/h3,5-6,9-10,13,29H,4,7-8,11-12,14H2,1-2H3,(H,28,30,31,32)
InChIKeyYNUJVKARUWWVOM-UHFFFAOYSA-N
XLogP2.32
TPSA135.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.01
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione (CID 129250519) is 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is Cn1c(Nc2ccnc(CCC(=O)N3CCC3)n2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.
What is the InChIKey of 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is YNUJVKARUWWVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O3/c1-33-22-23(32-25(33)31-20-9-10-28-19(30-20)7-8-21(37)35-11-4-12-35)34(2)26(39)36(24(22)38)14-15-13-16-17(27)5-3-6-18(16)29-15/h3,5-6,9-10,13,29H,4,7-8,11-12,14H2,1-2H3,(H,28,30,31,32).
What are the key properties of 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione?
8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 548.01 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[2-[3-(azetidin-1-yl)-3-oxopropyl]pyrimidin-4-yl]amino]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 129250519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).