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

C29H40ClN7O5 — CID 156843363

IUPACtert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C29H40ClN7O5/c1-18-14-35(28(39)42-29(2,3)4)12-13-37(18)25-20-15-36(26(38)24-21(30)9-10-23(32-24)40-6)16-22(20)31-27(33-25)41-17-19-8-7-11-34(19)5/h9-10,18-19H,7-8,11-17H2,1-6H3/t18-,19-/m0/s1
InChIKeyHSNRUGUQASRRIY-OALUTQOASA-N
MW602.14 g/mol
LogP3.61
Rot. Bonds6

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

tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (PubChem CID 156843363) has the molecular formula C29H40ClN7O5 and a molecular weight of 602.14 g/mol. Its IUPAC name is tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
PubChem CID156843363
Molecular FormulaC29H40ClN7O5
Molecular Weight602.14 g/mol
Exact Mass601.28
IUPAC Nametert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1
InChIInChI=1S/C29H40ClN7O5/c1-18-14-35(28(39)42-29(2,3)4)12-13-37(18)25-20-15-36(26(38)24-21(30)9-10-23(32-24)40-6)16-22(20)31-27(33-25)41-17-19-8-7-11-34(19)5/h9-10,18-19H,7-8,11-17H2,1-6H3/t18-,19-/m0/s1
InChIKeyHSNRUGUQASRRIY-OALUTQOASA-N
XLogP3.61
TPSA113.46 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.14
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate (CID 156843363) is tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is COc1ccc(Cl)c(C(=O)N2Cc3nc(OC[C@@H]4CCCN4C)nc(N4CCN(C(=O)OC(C)(C)C)C[C@@H]4C)c3C2)n1.
What is the InChIKey of tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
The InChIKey is HSNRUGUQASRRIY-OALUTQOASA-N. The full InChI is InChI=1S/C29H40ClN7O5/c1-18-14-35(28(39)42-29(2,3)4)12-13-37(18)25-20-15-36(26(38)24-21(30)9-10-23(32-24)40-6)16-22(20)31-27(33-25)41-17-19-8-7-11-34(19)5/h9-10,18-19H,7-8,11-17H2,1-6H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate has a molecular weight of 602.14 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[6-(3-chloro-6-methoxypyridine-2-carbonyl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 156843363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).