tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate

C17H25N5O2 — CID 138989832

IUPACtert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC1CN(c2ncnc3[nH]ccc23)CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O2/c1-11-8-22(15-13-5-6-18-14(13)20-10-21-15)9-12(11)7-19-16(23)24-17(2,3)4/h5-6,10-12H,7-9H2,1-4H3,(H,19,23)(H,18,20,21)
InChIKeyNMXMBQGGSWZCFW-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.55
Rot. Bonds3

About tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 138989832) has the molecular formula C17H25N5O2 and a molecular weight of 331.42 g/mol. Its IUPAC name is tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID138989832
Molecular FormulaC17H25N5O2
Molecular Weight331.42 g/mol
Exact Mass331.20
IUPAC Nametert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate
SMILESCC1CN(c2ncnc3[nH]ccc23)CC1CNC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N5O2/c1-11-8-22(15-13-5-6-18-14(13)20-10-21-15)9-12(11)7-19-16(23)24-17(2,3)4/h5-6,10-12H,7-9H2,1-4H3,(H,19,23)(H,18,20,21)
InChIKeyNMXMBQGGSWZCFW-UHFFFAOYSA-N
XLogP2.55
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate 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

(3S,4S)-4-propyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 70787983
2,6-dimethyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)morpholine
CID 18008420
tert-butyl N-[3-[(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidin-1-yl]-3-oxopropyl]carbamate
CID 67362835
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
2,2-dimethyl-3-oxo-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]propanenitrile
CID 66888322
tert-butyl N-[2-[1-(8-methoxyquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate
CID 163275284
tert-butyl N-[4-[1-(4-chlorophenyl)butylcarbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 143788153
4-[3-(2,2-difluoroethyl)azetidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 138000891
tert-butyl N-[[4-(9H-pyrimido[4,5-b]indol-4-yl)morpholin-2-yl]methyl]carbamate
CID 59447938
tert-butyl N-[4-[hydroxy(3-phenylpropyl)carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
CID 90998031
4-[(2R,6R)-2-ethyl-6-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carbonyl]benzenesulfonamide
CID 121353007
4-(2,3,4-trimethylpyrrolidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 146076314

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate (CID 138989832) is tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate is CC1CN(c2ncnc3[nH]ccc23)CC1CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is NMXMBQGGSWZCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2/c1-11-8-22(15-13-5-6-18-14(13)20-10-21-15)9-12(11)7-19-16(23)24-17(2,3)4/h5-6,10-12H,7-9H2,1-4H3,(H,19,23)(H,18,20,21).
What are the key properties of tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 331.42 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-methyl-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 138989832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).