3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate

C24H34N6O3 — CID 167524611

IUPAC3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate
SMILESCNC(=O)OCCCc1ccnc(-c2nc3c(c(N(C)CC(=O)NC(C)(C)C)n2)CCC3)c1
InChIInChI=1S/C24H34N6O3/c1-24(2,3)29-20(31)15-30(5)22-17-9-6-10-18(17)27-21(28-22)19-14-16(11-12-26-19)8-7-13-33-23(32)25-4/h11-12,14H,6-10,13,15H2,1-5H3,(H,25,32)(H,29,31)
InChIKeyWGZQNCLKSGHHDM-UHFFFAOYSA-N
MW454.58 g/mol
LogP2.67
Rot. Bonds8

About 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate

3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate (PubChem CID 167524611) has the molecular formula C24H34N6O3 and a molecular weight of 454.58 g/mol. Its IUPAC name is 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate.

Molecular Properties

Compound Name3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate
PubChem CID167524611
Molecular FormulaC24H34N6O3
Molecular Weight454.58 g/mol
Exact Mass454.27
IUPAC Name3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate
SMILESCNC(=O)OCCCc1ccnc(-c2nc3c(c(N(C)CC(=O)NC(C)(C)C)n2)CCC3)c1
InChIInChI=1S/C24H34N6O3/c1-24(2,3)29-20(31)15-30(5)22-17-9-6-10-18(17)27-21(28-22)19-14-16(11-12-26-19)8-7-13-33-23(32)25-4/h11-12,14H,6-10,13,15H2,1-5H3,(H,25,32)(H,29,31)
InChIKeyWGZQNCLKSGHHDM-UHFFFAOYSA-N
XLogP2.67
TPSA109.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate?
The IUPAC name of 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate (CID 167524611) is 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate.
What is the SMILES notation for 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate?
The canonical SMILES for 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate is CNC(=O)OCCCc1ccnc(-c2nc3c(c(N(C)CC(=O)NC(C)(C)C)n2)CCC3)c1.
What is the InChIKey of 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate?
The InChIKey is WGZQNCLKSGHHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N6O3/c1-24(2,3)29-20(31)15-30(5)22-17-9-6-10-18(17)27-21(28-22)19-14-16(11-12-26-19)8-7-13-33-23(32)25-4/h11-12,14H,6-10,13,15H2,1-5H3,(H,25,32)(H,29,31).
What are the key properties of 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate?
3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate has a molecular weight of 454.58 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]-4-pyridinyl]propyl N-methylcarbamate is sourced from PubChem (CID 167524611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).