tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen

C23H34N6O2 — CID 156640875

IUPACtert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
SMILESCc1ccc(Nc2ncc3c(n2)CN([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)C3)cn1.[H][H]
InChIInChI=1S/C23H32N6O2.H2/c1-15-6-7-18(12-24-15)26-21-25-11-17-13-28(14-20(17)27-21)19-8-9-29(16(2)10-19)22(30)31-23(3,4)5;/h6-7,11-12,16,19H,8-10,13-14H2,1-5H3,(H,25,26,27);1H/t16-,19-;/m1./s1
InChIKeyKFPULLYLMFILIR-LJLRIERRSA-N
MW426.57 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen

tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen (PubChem CID 156640875) has the molecular formula C23H34N6O2 and a molecular weight of 426.57 g/mol. Its IUPAC name is tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nametert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
PubChem CID156640875
Molecular FormulaC23H34N6O2
Molecular Weight426.57 g/mol
Exact Mass426.27
IUPAC Nametert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen
SMILESCc1ccc(Nc2ncc3c(n2)CN([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)C3)cn1.[H][H]
InChIInChI=1S/C23H32N6O2.H2/c1-15-6-7-18(12-24-15)26-21-25-11-17-13-28(14-20(17)27-21)19-8-9-29(16(2)10-19)22(30)31-23(3,4)5;/h6-7,11-12,16,19H,8-10,13-14H2,1-5H3,(H,25,26,27);1H/t16-,19-;/m1./s1
InChIKeyKFPULLYLMFILIR-LJLRIERRSA-N
XLogP4.27
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen with MolForge

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Related Compounds

4-[(2R,4S)-4-[2-(3,5-dimethylanilino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2-methylpiperidine-1-carbonyl]pyridine-2-carboximidamide
CID 156640908
tert-butyl 2-anilino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 45106267
tert-butyl 4-hydroxy-3-[2-[(3,5,6-trimethylcyclohexa-1,3-dien-1-yl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate
CID 156640910
tert-butyl 4-[4-[(4-bromophenyl)methyl]piperazin-1-yl]-2-methylpiperidine-1-carboxylate
CID 142987472
tert-butyl 8-methyl-2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 170324130
tert-butyl 2-[4-[4-[2-[4-(2,4-dioxo-1,3-diazinan-1-yl)-3-methylphenyl]-2,6-diazaspiro[3.3]heptan-6-yl]piperidin-1-yl]anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 177362584
tert-butyl 2-[(6-methoxy-3-pyridinyl)carbamoyl]azetidine-1-carboxylate
CID 162353607
tert-butyl (2R,4R)-4-(4-bromo-5-methyltriazol-1-yl)-2-methylpiperidine-1-carboxylate
CID 178013659
tert-butyl 4-[5-[(7-cyclopentyl-5-methyl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl)amino]-2-pyridinyl]piperazine-1-carboxylate
CID 70951011
tert-butyl 4-[2-(4-fluoroanilino)-8-oxo-7H-purin-9-yl]piperidine-1-carboxylate
CID 90358944
tert-butyl N-(6-cyclopropyl-5,7-dihydropyrrolo[3,4-b]pyridin-2-yl)carbamate
CID 163237854
tert-butyl (2R)-4-(5-chloropyrimidin-2-yl)-2-methylpiperidine-1-carboxylate
CID 175958198

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen?
The IUPAC name of tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen (CID 156640875) is tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen.
What is the SMILES notation for tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen?
The canonical SMILES for tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen is Cc1ccc(Nc2ncc3c(n2)CN([C@@H]2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)C3)cn1.[H][H].
What is the InChIKey of tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen?
The InChIKey is KFPULLYLMFILIR-LJLRIERRSA-N. The full InChI is InChI=1S/C23H32N6O2.H2/c1-15-6-7-18(12-24-15)26-21-25-11-17-13-28(14-20(17)27-21)19-8-9-29(16(2)10-19)22(30)31-23(3,4)5;/h6-7,11-12,16,19H,8-10,13-14H2,1-5H3,(H,25,26,27);1H/t16-,19-;/m1./s1.
What are the key properties of tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen?
tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen has a molecular weight of 426.57 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-2-methyl-4-[2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]piperidine-1-carboxylate;molecular hydrogen is sourced from PubChem (CID 156640875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).