tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

C21H31N5O2 — CID 146365336

IUPACtert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(c1c[nH]c2ncnc(NC3CCCN(C(=O)OC(C)(C)C)C3)c12)C1CC1
InChIInChI=1S/C21H31N5O2/c1-13(14-7-8-14)16-10-22-18-17(16)19(24-12-23-18)25-15-6-5-9-26(11-15)20(27)28-21(2,3)4/h10,12-15H,5-9,11H2,1-4H3,(H2,22,23,24,25)
InChIKeyAPYDQTNTPHWVIZ-UHFFFAOYSA-N
MW385.51 g/mol
LogP4.28
Rot. Bonds4

About tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate

tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 146365336) has the molecular formula C21H31N5O2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
PubChem CID146365336
Molecular FormulaC21H31N5O2
Molecular Weight385.51 g/mol
Exact Mass385.25
IUPAC Nametert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(c1c[nH]c2ncnc(NC3CCCN(C(=O)OC(C)(C)C)C3)c12)C1CC1
InChIInChI=1S/C21H31N5O2/c1-13(14-7-8-14)16-10-22-18-17(16)19(24-12-23-18)25-15-6-5-9-26(11-15)20(27)28-21(2,3)4/h10,12-15H,5-9,11H2,1-4H3,(H2,22,23,24,25)
InChIKeyAPYDQTNTPHWVIZ-UHFFFAOYSA-N
XLogP4.28
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[[5-(2-hydroxy-2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 118116276
tert-butyl 3-[[5-(2,2-difluorocyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 146365345
5-(1-cyclopropylethyl)-N-[(3R)-piperidin-3-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146343753
tert-butyl 3-[(6-chloro-5-methoxypyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 42609078
tert-butyl 3-[(6-amino-5-ethanimidoylpyrimidin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 145011201
tert-butyl (3R)-3-[[3-(cyclopentanecarbonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
CID 146361942
tert-butyl (3R)-3-[(3,5-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933973
tert-butyl (3R)-3-[(3,6-dimethyl-2-pyridinyl)amino]piperidine-1-carboxylate
CID 140933931
4-[[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 171482996
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]amino]-2-(propan-2-ylamino)pyrimidine-5-carboxylic acid
CID 175562061
(3R)-3-[[5-(1-methylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylic acid
CID 146343654
5-(1-cyclopropylethyl)-N-[(1R)-3-(imino-λ3-iodanyl)cyclohexyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 166016268

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate (CID 146365336) is tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is CC(c1c[nH]c2ncnc(NC3CCCN(C(=O)OC(C)(C)C)C3)c12)C1CC1.
What is the InChIKey of tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is APYDQTNTPHWVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2/c1-13(14-7-8-14)16-10-22-18-17(16)19(24-12-23-18)25-15-6-5-9-26(11-15)20(27)28-21(2,3)4/h10,12-15H,5-9,11H2,1-4H3,(H2,22,23,24,25).
What are the key properties of tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 385.51 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[5-(1-cyclopropylethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 146365336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).