[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone

C20H23ClN6O — CID 177061379

IUPAC[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)C1CCN(c3ccnc(Cl)c3)C1)C2
InChIInChI=1S/C20H23ClN6O/c1-13-23-17-12-27(11-16(17)19(24-13)25-6-2-7-25)20(28)14-4-8-26(10-14)15-3-5-22-18(21)9-15/h3,5,9,14H,2,4,6-8,10-12H2,1H3
InChIKeyAJVLSXWMNWYTLQ-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.41
Rot. Bonds3

About [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone

[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone (PubChem CID 177061379) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
PubChem CID177061379
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone
SMILESCc1nc2c(c(N3CCC3)n1)CN(C(=O)C1CCN(c3ccnc(Cl)c3)C1)C2
InChIInChI=1S/C20H23ClN6O/c1-13-23-17-12-27(11-16(17)19(24-13)25-6-2-7-25)20(28)14-4-8-26(10-14)15-3-5-22-18(21)9-15/h3,5,9,14H,2,4,6-8,10-12H2,1H3
InChIKeyAJVLSXWMNWYTLQ-UHFFFAOYSA-N
XLogP2.41
TPSA65.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone?
The IUPAC name of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone (CID 177061379) is [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone.
What is the SMILES notation for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone?
The canonical SMILES for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone is Cc1nc2c(c(N3CCC3)n1)CN(C(=O)C1CCN(c3ccnc(Cl)c3)C1)C2.
What is the InChIKey of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone?
The InChIKey is AJVLSXWMNWYTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-13-23-17-12-27(11-16(17)19(24-13)25-6-2-7-25)20(28)14-4-8-26(10-14)15-3-5-22-18(21)9-15/h3,5,9,14H,2,4,6-8,10-12H2,1H3.
What are the key properties of [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone?
[4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone has a molecular weight of 398.90 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(azetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-[1-(2-chloro-4-pyridinyl)pyrrolidin-3-yl]methanone is sourced from PubChem (CID 177061379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).