3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea

C24H28N6O5 — CID 122573588

IUPAC3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCC(C)Oc1cc(NC(=O)N(C)c2ccc(CN3CCCC3=O)c(C3OCCO3)n2)ncc1C#N
InChIInChI=1S/C24H28N6O5/c1-15(2)35-18-11-19(26-13-17(18)12-25)27-24(32)29(3)20-7-6-16(14-30-8-4-5-21(30)31)22(28-20)23-33-9-10-34-23/h6-7,11,13,15,23H,4-5,8-10,14H2,1-3H3,(H,26,27,32)
InChIKeyIQQZVZZDNJPVPD-UHFFFAOYSA-N
MW480.53 g/mol
LogP2.97
Rot. Bonds7

About 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea

3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea (PubChem CID 122573588) has the molecular formula C24H28N6O5 and a molecular weight of 480.53 g/mol. Its IUPAC name is 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea.

Molecular Properties

Compound Name3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
PubChem CID122573588
Molecular FormulaC24H28N6O5
Molecular Weight480.53 g/mol
Exact Mass480.21
IUPAC Name3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea
SMILESCC(C)Oc1cc(NC(=O)N(C)c2ccc(CN3CCCC3=O)c(C3OCCO3)n2)ncc1C#N
InChIInChI=1S/C24H28N6O5/c1-15(2)35-18-11-19(26-13-17(18)12-25)27-24(32)29(3)20-7-6-16(14-30-8-4-5-21(30)31)22(28-20)23-33-9-10-34-23/h6-7,11,13,15,23H,4-5,8-10,14H2,1-3H3,(H,26,27,32)
InChIKeyIQQZVZZDNJPVPD-UHFFFAOYSA-N
XLogP2.97
TPSA129.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[5-cyano-4-(2-methoxyethoxy)pyridin-2-yl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036252
N-[5-cyano-4-[(2R)-1,1,1-trifluoro-3-methoxypropan-2-yl]oxypyridin-2-yl]-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036517
N-[5-cyano-4-(1,1,1-trifluoro-3-methoxypropan-2-yl)oxy-2-pyridinyl]-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036518
N-[5-cyano-4-(2-methoxyethoxy)pyridin-2-yl]-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036652
1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-6-(difluoromethyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118038402
1-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(trifluoromethyl)-3,4-dihydro-2H-1,8-naphthyridin-1-ium-1-carboxamide
CID 118039031
3-(5-Cyano-4-propan-2-yloxypyridin-2-yl)-1-[5-(difluoromethyl)-6-(1,3-dioxolan-2-yl)pyridin-2-yl]-1-methylurea
CID 122573600
3-(5-Cyano-4-propan-2-yloxy-2-pyridinyl)-1-[5-(difluoromethyl)-6-(1,3-dioxol-2-yl)-2-pyridinyl]-1-methylurea
CID 141506024
N-[(4-{[1-(3-cyanopyridin-2-yl)pyrrolidin-3-yl]oxy}pyridin-2-yl)methyl]acetamide
CID 137851734
N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-(methoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036151
N-[5-cyano-4-(2-methoxyethoxy)-2-pyridinyl]-7-(dimethoxymethyl)-6-[(dimethylamino)methyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036182
N-(5-cyano-4-ethoxy-2-pyridinyl)-7-(dimethoxymethyl)-3,4-dihydro-2H-1,8-naphthyridine-1-carboxamide
CID 118036235

Frequently Asked Questions

What is the IUPAC name of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The IUPAC name of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea (CID 122573588) is 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea.
What is the SMILES notation for 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The canonical SMILES for 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea is CC(C)Oc1cc(NC(=O)N(C)c2ccc(CN3CCCC3=O)c(C3OCCO3)n2)ncc1C#N.
What is the InChIKey of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
The InChIKey is IQQZVZZDNJPVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O5/c1-15(2)35-18-11-19(26-13-17(18)12-25)27-24(32)29(3)20-7-6-16(14-30-8-4-5-21(30)31)22(28-20)23-33-9-10-34-23/h6-7,11,13,15,23H,4-5,8-10,14H2,1-3H3,(H,26,27,32).
What are the key properties of 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea?
3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea has a molecular weight of 480.53 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyano-4-propan-2-yloxy-2-pyridinyl)-1-[6-(1,3-dioxolan-2-yl)-5-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]-1-methylurea is sourced from PubChem (CID 122573588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).