tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

C29H37N7O3 — CID 91021839

IUPACtert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)n1cc2c(NCc3cnc4ccccc4c3)nc(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)nc2c1O
InChIInChI=1S/C29H37N7O3/c1-18(2)36-17-22-24(26(36)37)32-27(34-11-12-35(19(3)16-34)28(38)39-29(4,5)6)33-25(22)31-15-20-13-21-9-7-8-10-23(21)30-14-20/h7-10,13-14,17-19,37H,11-12,15-16H2,1-6H3,(H,31,32,33)/t19-/m1/s1
InChIKeyHTQAKLVAGMKYBJ-LJQANCHMSA-N
MW531.66 g/mol
LogP5.32
Rot. Bonds5

About tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (PubChem CID 91021839) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
PubChem CID91021839
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Nametert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)n1cc2c(NCc3cnc4ccccc4c3)nc(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)nc2c1O
InChIInChI=1S/C29H37N7O3/c1-18(2)36-17-22-24(26(36)37)32-27(34-11-12-35(19(3)16-34)28(38)39-29(4,5)6)33-25(22)31-15-20-13-21-9-7-8-10-23(21)30-14-20/h7-10,13-14,17-19,37H,11-12,15-16H2,1-6H3,(H,31,32,33)/t19-/m1/s1
InChIKeyHTQAKLVAGMKYBJ-LJQANCHMSA-N
XLogP5.32
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.66
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-2-one
CID 90900908
1-[4-[7-hydroxy-6-propan-2-yl-4-[[(1R)-1-quinolin-3-ylethyl]amino]pyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 90750837
tert-butyl (2S)-4-(1,3-benzothiazol-2-yl)-2-methylpiperazine-1-carboxylate
CID 97177045
1-[3-methyl-4-[6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5,7-dihydropyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91017410
N-[1-[7-oxo-6-propan-2-yl-4-(quinolin-3-ylmethylamino)-5H-pyrrolo[3,4-d]pyrimidin-2-yl]pyrrolidin-3-yl]propanamide
CID 91559040
1-[4-[7-hydroxy-4-[[2-methoxy-4-(trifluoromethyl)phenyl]methylamino]-6-propan-2-ylpyrrolo[3,4-d]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 91238119
tert-butyl (2R)-2-methyl-4-(4-oxo-3H-quinazolin-2-yl)piperazine-1-carboxylate
CID 137267489
tert-butyl 2-methyl-4-quinolin-8-ylpiperazine-1-carboxylate
CID 156557842
4-[1-butan-2-yl-7-(quinolin-3-ylmethylamino)pyrazolo[4,5-d]pyrimidin-5-yl]piperazine-1-carboxamide
CID 134393368
tert-butyl (2S)-2-methyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167442296
tert-butyl 4-(2,4-dichloropyrimidin-5-yl)-2-methylpiperazine-1-carboxylate
CID 118485094
tert-butyl 4-[2-chloro-4-[(1,5-dimethylpyrazol-3-yl)amino]pyrimidin-5-yl]-2-methylpiperazine-1-carboxylate
CID 118485100

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate (CID 91021839) is tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is CC(C)n1cc2c(NCc3cnc4ccccc4c3)nc(N3CCN(C(=O)OC(C)(C)C)[C@H](C)C3)nc2c1O.
What is the InChIKey of tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
The InChIKey is HTQAKLVAGMKYBJ-LJQANCHMSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-18(2)36-17-22-24(26(36)37)32-27(34-11-12-35(19(3)16-34)28(38)39-29(4,5)6)33-25(22)31-15-20-13-21-9-7-8-10-23(21)30-14-20/h7-10,13-14,17-19,37H,11-12,15-16H2,1-6H3,(H,31,32,33)/t19-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate has a molecular weight of 531.66 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[7-hydroxy-6-propan-2-yl-4-(quinolin-3-ylmethylamino)pyrrolo[3,4-d]pyrimidin-2-yl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 91021839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).