(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

C18H19N7O3 — CID 129109057

IUPAC(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC(Nc2ncc3nnn(-c4ccc5c(c4)OCCO5)c3n2)C1
InChIInChI=1S/C18H19N7O3/c19-16(26)10-1-2-11(7-10)21-18-20-9-13-17(22-18)25(24-23-13)12-3-4-14-15(8-12)28-6-5-27-14/h3-4,8-11H,1-2,5-7H2,(H2,19,26)(H,20,21,22)/t10-,11?/m1/s1
InChIKeyPVYQDLINERCURK-NFJWQWPMSA-N
MW381.40 g/mol
LogP1.05
Rot. Bonds4

About (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide

(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (PubChem CID 129109057) has the molecular formula C18H19N7O3 and a molecular weight of 381.40 g/mol. Its IUPAC name is (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
PubChem CID129109057
Molecular FormulaC18H19N7O3
Molecular Weight381.40 g/mol
Exact Mass381.15
IUPAC Name(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
SMILESNC(=O)[C@@H]1CCC(Nc2ncc3nnn(-c4ccc5c(c4)OCCO5)c3n2)C1
InChIInChI=1S/C18H19N7O3/c19-16(26)10-1-2-11(7-10)21-18-20-9-13-17(22-18)25(24-23-13)12-3-4-14-15(8-12)28-6-5-27-14/h3-4,8-11H,1-2,5-7H2,(H2,19,26)(H,20,21,22)/t10-,11?/m1/s1
InChIKeyPVYQDLINERCURK-NFJWQWPMSA-N
XLogP1.05
TPSA130.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.40
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The IUPAC name of (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide (CID 129109057) is (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide.
What is the SMILES notation for (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The canonical SMILES for (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is NC(=O)[C@@H]1CCC(Nc2ncc3nnn(-c4ccc5c(c4)OCCO5)c3n2)C1.
What is the InChIKey of (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
The InChIKey is PVYQDLINERCURK-NFJWQWPMSA-N. The full InChI is InChI=1S/C18H19N7O3/c19-16(26)10-1-2-11(7-10)21-18-20-9-13-17(22-18)25(24-23-13)12-3-4-14-15(8-12)28-6-5-27-14/h3-4,8-11H,1-2,5-7H2,(H2,19,26)(H,20,21,22)/t10-,11?/m1/s1.
What are the key properties of (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide?
(1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide has a molecular weight of 381.40 g/mol, XLogP of 1.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-3-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide is sourced from PubChem (CID 129109057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).