tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

C23H36N8O3 — CID 144535386

IUPACtert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILES[H]/N=C(\N)N1CCC(N(C(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)C3)nc2)C2CC2)CC1
InChIInChI=1S/C23H36N8O3/c1-23(2,3)34-22(33)28-16-6-9-30(14-16)21-26-12-15(13-27-21)19(32)31(17-4-5-17)18-7-10-29(11-8-18)20(24)25/h12-13,16-18H,4-11,14H2,1-3H3,(H3,24,25)(H,28,33)
InChIKeyYQTKVJYXNIRVFZ-UHFFFAOYSA-N
MW472.59 g/mol
LogP1.54
Rot. Bonds5

About tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 144535386) has the molecular formula C23H36N8O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID144535386
Molecular FormulaC23H36N8O3
Molecular Weight472.59 g/mol
Exact Mass472.29
IUPAC Nametert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
SMILES[H]/N=C(\N)N1CCC(N(C(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)C3)nc2)C2CC2)CC1
InChIInChI=1S/C23H36N8O3/c1-23(2,3)34-22(33)28-16-6-9-30(14-16)21-26-12-15(13-27-21)19(32)31(17-4-5-17)18-7-10-29(11-8-18)20(24)25/h12-13,16-18H,4-11,14H2,1-3H3,(H3,24,25)(H,28,33)
InChIKeyYQTKVJYXNIRVFZ-UHFFFAOYSA-N
XLogP1.54
TPSA140.77 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 51.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-carbamimidoylpyrrolidin-3-yl]carbamate
CID 95187739
tert-butyl N-[(3R)-1-(5-methylpyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 164950783
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
sodium 2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyrimidine-5-carboxylate
CID 172624053
tert-butyl N-[1-(5-hydroxypyrimidin-2-yl)piperidin-3-yl]carbamate
CID 165437493
tert-butyl N-[(3R,4S)-1-[5-[(1-carbamoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]-4-[(2E,4E)-2,5-difluorohepta-2,4,6-trienyl]pyrrolidin-3-yl]carbamate
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tert-butyl N-[(3R)-1-(5-chloropyrimidin-2-yl)piperidin-3-yl]carbamate
CID 86329478
tert-butyl N-[(3S)-1-(5-iodopyrimidin-2-yl)piperidin-3-yl]carbamate
CID 171390444
tert-butyl N-[1-(4-amino-1-methylpyrazol-3-yl)pyrrolidin-3-yl]carbamate
CID 122613808
tert-butyl N-[1-[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]pyrrolidin-3-yl]carbamate
CID 133293163
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate (CID 144535386) is tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is [H]/N=C(\N)N1CCC(N(C(=O)c2cnc(N3CCC(NC(=O)OC(C)(C)C)C3)nc2)C2CC2)CC1.
What is the InChIKey of tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is YQTKVJYXNIRVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N8O3/c1-23(2,3)34-22(33)28-16-6-9-30(14-16)21-26-12-15(13-27-21)19(32)31(17-4-5-17)18-7-10-29(11-8-18)20(24)25/h12-13,16-18H,4-11,14H2,1-3H3,(H3,24,25)(H,28,33).
What are the key properties of tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 472.59 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-[(1-carbamimidoylpiperidin-4-yl)-cyclopropylcarbamoyl]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 144535386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).