tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine

C29H42ClN7O5 — CID 156843524

IUPACtert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
SMILESCN1CCCC1.COc1ccc(Cl)c(C(=O)N2Cc3nc(OC)nc(N4CCN(C(=O)OC(C)(C)C)CC4C)c3C2)n1
InChIInChI=1S/C24H31ClN6O5.C5H11N/c1-14-11-29(23(33)36-24(2,3)4)9-10-31(14)20-15-12-30(13-17(15)26-22(28-20)35-6)21(32)19-16(25)7-8-18(27-19)34-5;1-6-4-2-3-5-6/h7-8,14H,9-13H2,1-6H3;2-5H2,1H3
InChIKeyUFMBIUKTXDCAHH-UHFFFAOYSA-N
MW604.15 g/mol
LogP3.86
Rot. Bonds4

About tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine

tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine (PubChem CID 156843524) has the molecular formula C29H42ClN7O5 and a molecular weight of 604.15 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
PubChem CID156843524
Molecular FormulaC29H42ClN7O5
Molecular Weight604.15 g/mol
Exact Mass603.29
IUPAC Nametert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine
SMILESCN1CCCC1.COc1ccc(Cl)c(C(=O)N2Cc3nc(OC)nc(N4CCN(C(=O)OC(C)(C)C)CC4C)c3C2)n1
InChIInChI=1S/C24H31ClN6O5.C5H11N/c1-14-11-29(23(33)36-24(2,3)4)9-10-31(14)20-15-12-30(13-17(15)26-22(28-20)35-6)21(32)19-16(25)7-8-18(27-19)34-5;1-6-4-2-3-5-6/h7-8,14H,9-13H2,1-6H3;2-5H2,1H3
InChIKeyUFMBIUKTXDCAHH-UHFFFAOYSA-N
XLogP3.86
TPSA113.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.15
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
The IUPAC name of tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine (CID 156843524) is tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine.
What is the SMILES notation for tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
The canonical SMILES for tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine is CN1CCCC1.COc1ccc(Cl)c(C(=O)N2Cc3nc(OC)nc(N4CCN(C(=O)OC(C)(C)C)CC4C)c3C2)n1.
What is the InChIKey of tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
The InChIKey is UFMBIUKTXDCAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClN6O5.C5H11N/c1-14-11-29(23(33)36-24(2,3)4)9-10-31(14)20-15-12-30(13-17(15)26-22(28-20)35-6)21(32)19-16(25)7-8-18(27-19)34-5;1-6-4-2-3-5-6/h7-8,14H,9-13H2,1-6H3;2-5H2,1H3.
What are the key properties of tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine?
tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine has a molecular weight of 604.15 g/mol, XLogP of 3.86, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-methoxy-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate;1-methylpyrrolidine is sourced from PubChem (CID 156843524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).