1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione

C18H23N7O3 — CID 99877353

IUPAC1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(C(=O)N2CC[C@H](n3ccnn3)C2)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C18H23N7O3/c1-4-7-24-14(10-13-15(24)21(2)18(28)22(3)16(13)26)17(27)23-8-5-12(11-23)25-9-6-19-20-25/h6,9-10,12H,4-5,7-8,11H2,1-3H3/t12-/m0/s1
InChIKeyZTBKIKCLJPUIES-LBPRGKRZSA-N
MW385.43 g/mol
LogP0.13
Rot. Bonds4

About 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione

1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 99877353) has the molecular formula C18H23N7O3 and a molecular weight of 385.43 g/mol. Its IUPAC name is 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione
PubChem CID99877353
Molecular FormulaC18H23N7O3
Molecular Weight385.43 g/mol
Exact Mass385.19
IUPAC Name1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione
SMILESCCCn1c(C(=O)N2CC[C@H](n3ccnn3)C2)cc2c(=O)n(C)c(=O)n(C)c21
InChIInChI=1S/C18H23N7O3/c1-4-7-24-14(10-13-15(24)21(2)18(28)22(3)16(13)26)17(27)23-8-5-12(11-23)25-9-6-19-20-25/h6,9-10,12H,4-5,7-8,11H2,1-3H3/t12-/m0/s1
InChIKeyZTBKIKCLJPUIES-LBPRGKRZSA-N
XLogP0.13
TPSA99.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 99877353) is 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione is CCCn1c(C(=O)N2CC[C@H](n3ccnn3)C2)cc2c(=O)n(C)c(=O)n(C)c21.
What is the InChIKey of 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
The InChIKey is ZTBKIKCLJPUIES-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H23N7O3/c1-4-7-24-14(10-13-15(24)21(2)18(28)22(3)16(13)26)17(27)23-8-5-12(11-23)25-9-6-19-20-25/h6,9-10,12H,4-5,7-8,11H2,1-3H3/t12-/m0/s1.
What are the key properties of 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione?
1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 385.43 g/mol, XLogP of 0.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 99877353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).