(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide

C24H37N5O4 — CID 87716559

IUPAC(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(NC2CCN(CC3(CO)CCCCC3)C2)cn1)NOC1CCCCO1
InChIInChI=1S/C24H37N5O4/c30-18-24(10-3-1-4-11-24)17-29-12-9-20(16-29)27-21-15-25-19(14-26-21)7-8-22(31)28-33-23-6-2-5-13-32-23/h7-8,14-15,20,23,30H,1-6,9-13,16-18H2,(H,26,27)(H,28,31)/b8-7+
InChIKeyLEIGSOPATWRVBX-BQYQJAHWSA-N
MW459.59 g/mol
LogP2.49
Rot. Bonds9

About (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide

(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (PubChem CID 87716559) has the molecular formula C24H37N5O4 and a molecular weight of 459.59 g/mol. Its IUPAC name is (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
PubChem CID87716559
Molecular FormulaC24H37N5O4
Molecular Weight459.59 g/mol
Exact Mass459.28
IUPAC Name(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
SMILESO=C(/C=C/c1cnc(NC2CCN(CC3(CO)CCCCC3)C2)cn1)NOC1CCCCO1
InChIInChI=1S/C24H37N5O4/c30-18-24(10-3-1-4-11-24)17-29-12-9-20(16-29)27-21-15-25-19(14-26-21)7-8-22(31)28-33-23-6-2-5-13-32-23/h7-8,14-15,20,23,30H,1-6,9-13,16-18H2,(H,26,27)(H,28,31)/b8-7+
InChIKeyLEIGSOPATWRVBX-BQYQJAHWSA-N
XLogP2.49
TPSA108.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-[[(3R)-1-(2-cyclohexylethyl)piperidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87280616
(E)-3-[5-[[(3R)-1-[(2,3-dimethylphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 86603808
(E)-3-[5-[[(3R)-1-[(3-chlorophenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87637718
3-[5-[[(3R)-1-[(5-fluoro-2-methoxyphenyl)methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide
CID 91317550
3-[5-[[(3R)-1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-2-methylprop-2-enoic acid
CID 67129322
(2R)-N-cyclopentyl-2-[[5-[3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propanamide
CID 90839485
N-[(2R)-2-[[5-[(E)-3-(oxan-2-yloxyamino)-3-oxoprop-1-enyl]pyrazin-2-yl]amino]propyl]cyclohexanecarboxamide
CID 59242176
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-hydroxyprop-2-enamide
CID 136653803
3-[5-[[(3R)-1-(7-oxabicyclo[2.2.1]heptan-1-ylmethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128968
3-[5-[[(3R)-1-(2-cyclohexylethyl)pyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoic acid
CID 67128922
(E)-3-[5-fluoro-6-[[(3R)-1-(2-phenylethyl)pyrrolidin-3-yl]amino]-3-pyridinyl]-N-(oxan-2-yloxy)prop-2-enamide
CID 87636745
[[(E)-3-[5-[[(3R)-1-benzylpyrrolidin-3-yl]amino]pyrazin-2-yl]prop-2-enoyl]amino] acetate
CID 87636471

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The IUPAC name of (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide (CID 87716559) is (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The canonical SMILES for (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is O=C(/C=C/c1cnc(NC2CCN(CC3(CO)CCCCC3)C2)cn1)NOC1CCCCO1.
What is the InChIKey of (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
The InChIKey is LEIGSOPATWRVBX-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H37N5O4/c30-18-24(10-3-1-4-11-24)17-29-12-9-20(16-29)27-21-15-25-19(14-26-21)7-8-22(31)28-33-23-6-2-5-13-32-23/h7-8,14-15,20,23,30H,1-6,9-13,16-18H2,(H,26,27)(H,28,31)/b8-7+.
What are the key properties of (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide?
(E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide has a molecular weight of 459.59 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[1-[[1-(hydroxymethyl)cyclohexyl]methyl]pyrrolidin-3-yl]amino]pyrazin-2-yl]-N-(oxan-2-yloxy)prop-2-enamide is sourced from PubChem (CID 87716559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).