[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

C29H33N5O3 — CID 121438956

IUPAC[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(CC(=O)Nc2cc(-c3ccccn3)c(-c3ccc(C4(N)CC4)cc3)cn2)CC1
InChIInChI=1S/C29H33N5O3/c1-34(28(36)37)22-11-5-19(6-12-22)16-27(35)33-26-17-23(25-4-2-3-15-31-25)24(18-32-26)20-7-9-21(10-8-20)29(30)13-14-29/h2-4,7-10,15,17-19,22H,5-6,11-14,16,30H2,1H3,(H,36,37)(H,32,33,35)
InChIKeyXMRBVKURTXSPFO-UHFFFAOYSA-N
MW499.62 g/mol
LogP5.26
Rot. Bonds7

About [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid

[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (PubChem CID 121438956) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
PubChem CID121438956
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid
SMILESCN(C(=O)O)C1CCC(CC(=O)Nc2cc(-c3ccccn3)c(-c3ccc(C4(N)CC4)cc3)cn2)CC1
InChIInChI=1S/C29H33N5O3/c1-34(28(36)37)22-11-5-19(6-12-22)16-27(35)33-26-17-23(25-4-2-3-15-31-25)24(18-32-26)20-7-9-21(10-8-20)29(30)13-14-29/h2-4,7-10,15,17-19,22H,5-6,11-14,16,30H2,1H3,(H,36,37)(H,32,33,35)
InChIKeyXMRBVKURTXSPFO-UHFFFAOYSA-N
XLogP5.26
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.62
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The IUPAC name of [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid (CID 121438956) is [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid.
What is the SMILES notation for [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The canonical SMILES for [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is CN(C(=O)O)C1CCC(CC(=O)Nc2cc(-c3ccccn3)c(-c3ccc(C4(N)CC4)cc3)cn2)CC1.
What is the InChIKey of [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
The InChIKey is XMRBVKURTXSPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c1-34(28(36)37)22-11-5-19(6-12-22)16-27(35)33-26-17-23(25-4-2-3-15-31-25)24(18-32-26)20-7-9-21(10-8-20)29(30)13-14-29/h2-4,7-10,15,17-19,22H,5-6,11-14,16,30H2,1H3,(H,36,37)(H,32,33,35).
What are the key properties of [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid?
[4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid has a molecular weight of 499.62 g/mol, XLogP of 5.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[[5-[4-(1-aminocyclopropyl)phenyl]-4-pyridin-2-yl-2-pyridinyl]amino]-2-oxoethyl]cyclohexyl]-methylcarbamic acid is sourced from PubChem (CID 121438956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).