tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

C19H22ClN5O2 — CID 130430876

IUPACtert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCc4cccnc4C3)c2C1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25-9-13-15(11-25)22-17(20)23-16(13)24-8-6-12-5-4-7-21-14(12)10-24/h4-5,7H,6,8-11H2,1-3H3
InChIKeyJYUFUUBRLKGNBC-UHFFFAOYSA-N
MW387.87 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (PubChem CID 130430876) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
PubChem CID130430876
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Nametert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCc4cccnc4C3)c2C1
InChIInChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25-9-13-15(11-25)22-17(20)23-16(13)24-8-6-12-5-4-7-21-14(12)10-24/h4-5,7H,6,8-11H2,1-3H3
InChIKeyJYUFUUBRLKGNBC-UHFFFAOYSA-N
XLogP3.34
TPSA71.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The IUPAC name of tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate (CID 130430876) is tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate.
What is the SMILES notation for tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The canonical SMILES for tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is CC(C)(C)OC(=O)N1Cc2nc(Cl)nc(N3CCc4cccnc4C3)c2C1.
What is the InChIKey of tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
The InChIKey is JYUFUUBRLKGNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-19(2,3)27-18(26)25-9-13-15(11-25)22-17(20)23-16(13)24-8-6-12-5-4-7-21-14(12)10-24/h4-5,7H,6,8-11H2,1-3H3.
What are the key properties of tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate?
tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate has a molecular weight of 387.87 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-chloro-4-(6,8-dihydro-5H-1,7-naphthyridin-7-yl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 130430876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).