tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

C29H42N10O2 — CID 159257289

IUPACtert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCc1c[nH]c2ncnc(N3CCC(N)CC3)c12.Cc1c[nH]c2ncnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C17H25N5O2.C12H17N5/c1-11-9-18-14-13(11)15(20-10-19-14)22-7-5-12(6-8-22)21-16(23)24-17(2,3)4;1-8-6-14-11-10(8)12(16-7-15-11)17-4-2-9(13)3-5-17/h9-10,12H,5-8H2,1-4H3,(H,21,23)(H,18,19,20);6-7,9H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyKWBDNVWOOGBSLQ-UHFFFAOYSA-N
MW562.72 g/mol
LogP3.95
Rot. Bonds3

About tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine

tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (PubChem CID 159257289) has the molecular formula C29H42N10O2 and a molecular weight of 562.72 g/mol. Its IUPAC name is tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.

Molecular Properties

Compound Nametert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
PubChem CID159257289
Molecular FormulaC29H42N10O2
Molecular Weight562.72 g/mol
Exact Mass562.35
IUPAC Nametert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine
SMILESCc1c[nH]c2ncnc(N3CCC(N)CC3)c12.Cc1c[nH]c2ncnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c12
InChIInChI=1S/C17H25N5O2.C12H17N5/c1-11-9-18-14-13(11)15(20-10-19-14)22-7-5-12(6-8-22)21-16(23)24-17(2,3)4;1-8-6-14-11-10(8)12(16-7-15-11)17-4-2-9(13)3-5-17/h9-10,12H,5-8H2,1-4H3,(H,21,23)(H,18,19,20);6-7,9H,2-5,13H2,1H3,(H,14,15,16)
InChIKeyKWBDNVWOOGBSLQ-UHFFFAOYSA-N
XLogP3.95
TPSA153.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.72
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine with MolForge

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Related Compounds

tert-butyl N-[1-(7-methylquinazolin-4-yl)piperidin-4-yl]carbamate
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tert-butyl N-[(3S)-1-(7H-purin-6-yl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(6-amino-5-formylpyrimidin-4-yl)pyrrolidin-3-yl]carbamate
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tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-4-yl]carbamate
CID 126850002
tert-butyl N-[1-[[4-(3,4,5-trifluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methyl]piperidin-4-yl]carbamate
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tert-butyl N-[1-(6-aminoisoquinolin-1-yl)piperidin-4-yl]carbamate
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tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
CID 68727716
2-[4-(4-aminopiperidin-1-yl)-7-methylquinazolin-2-yl]-3-fluorophenol;tert-butyl N-[1-[2-(2-fluoro-6-hydroxyphenyl)-7-methylquinazolin-4-yl]piperidin-4-yl]carbamate
CID 159190379

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The IUPAC name of tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine (CID 159257289) is tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine.
What is the SMILES notation for tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The canonical SMILES for tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is Cc1c[nH]c2ncnc(N3CCC(N)CC3)c12.Cc1c[nH]c2ncnc(N3CCC(NC(=O)OC(C)(C)C)CC3)c12.
What is the InChIKey of tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
The InChIKey is KWBDNVWOOGBSLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2.C12H17N5/c1-11-9-18-14-13(11)15(20-10-19-14)22-7-5-12(6-8-22)21-16(23)24-17(2,3)4;1-8-6-14-11-10(8)12(16-7-15-11)17-4-2-9(13)3-5-17/h9-10,12H,5-8H2,1-4H3,(H,21,23)(H,18,19,20);6-7,9H,2-5,13H2,1H3,(H,14,15,16).
What are the key properties of tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine?
tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine has a molecular weight of 562.72 g/mol, XLogP of 3.95, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate;1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-amine is sourced from PubChem (CID 159257289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).