N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol

C32H52N8O6 — CID 145259431

IUPACN-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol
SMILESCC/C=C(\N)NC(=O)C(/N=C/C(C)C)=C(C)C.CC1CCC(CCCO)O1.Nc1ncnc2c1ccn2C1CCC(CON=O)O1
InChIInChI=1S/C13H23N3O.C11H13N5O3.C8H16O2/c1-6-7-11(14)16-13(17)12(10(4)5)15-8-9(2)3;12-10-8-3-4-16(11(8)14-6-13-10)9-2-1-7(19-9)5-18-15-17;1-7-4-5-8(10-7)3-2-6-9/h7-9H,6,14H2,1-5H3,(H,16,17);3-4,6-7,9H,1-2,5H2,(H2,12,13,14);7-9H,2-6H2,1H3/b11-7+,15-8+;;
InChIKeySSBVOATYKDJKKC-FTAOZAGPSA-N
MW644.82 g/mol
LogP5.05
Rot. Bonds12

About N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol

N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol (PubChem CID 145259431) has the molecular formula C32H52N8O6 and a molecular weight of 644.82 g/mol. Its IUPAC name is N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol.

Molecular Properties

Compound NameN-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol
PubChem CID145259431
Molecular FormulaC32H52N8O6
Molecular Weight644.82 g/mol
Exact Mass644.40
IUPAC NameN-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol
SMILESCC/C=C(\N)NC(=O)C(/N=C/C(C)C)=C(C)C.CC1CCC(CCCO)O1.Nc1ncnc2c1ccn2C1CCC(CON=O)O1
InChIInChI=1S/C13H23N3O.C11H13N5O3.C8H16O2/c1-6-7-11(14)16-13(17)12(10(4)5)15-8-9(2)3;12-10-8-3-4-16(11(8)14-6-13-10)9-2-1-7(19-9)5-18-15-17;1-7-4-5-8(10-7)3-2-6-9/h7-9H,6,14H2,1-5H3,(H,16,17);3-4,6-7,9H,1-2,5H2,(H2,12,13,14);7-9H,2-6H2,1H3/b11-7+,15-8+;;
InChIKeySSBVOATYKDJKKC-FTAOZAGPSA-N
XLogP5.05
TPSA201.56 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500644.82
LogP ≤ 55.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[[2-[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]ethyl-hydroxyphosphoryl]oxy-nitrosophosphoryl]oxy-methyl-oxophosphanium
CID 174068818
ethanamine;7-[5-(pyrrolidin-1-ylmethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 145365041
7-[(2R,5S)-5-(quinolin-3-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776309
7-[[(2S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methoxy]-N-methylquinolin-2-amine
CID 166776556
(2S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-N-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]oxolane-2-carboxamide
CID 163256754
7-[(2R,5S)-5-[(3-chloroquinolin-7-yl)oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine;methanol
CID 178089083
7-[(2R,5S)-5-(quinolin-6-yloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 166776326
2,5-diamino-4-[[5-(hydroxymethoxymethyl)oxolan-2-yl]amino]-1H-pyrimidin-6-one;7-[5-(dihydroxyphosphinothioyloxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 142386486
tert-butyl N-[[1-[[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl]piperidin-3-yl]methyl]carbamate
CID 156542870
(2S,3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-hydroxyoxolane-2-carbaldehyde
CID 131965804
7-[5-[[5-(trifluoromethyl)quinolin-7-yl]oxymethyl]oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 170081693
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol?
The IUPAC name of N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol (CID 145259431) is N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol.
What is the SMILES notation for N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol?
The canonical SMILES for N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol is CC/C=C(\N)NC(=O)C(/N=C/C(C)C)=C(C)C.CC1CCC(CCCO)O1.Nc1ncnc2c1ccn2C1CCC(CON=O)O1.
What is the InChIKey of N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol?
The InChIKey is SSBVOATYKDJKKC-FTAOZAGPSA-N. The full InChI is InChI=1S/C13H23N3O.C11H13N5O3.C8H16O2/c1-6-7-11(14)16-13(17)12(10(4)5)15-8-9(2)3;12-10-8-3-4-16(11(8)14-6-13-10)9-2-1-7(19-9)5-18-15-17;1-7-4-5-8(10-7)3-2-6-9/h7-9H,6,14H2,1-5H3,(H,16,17);3-4,6-7,9H,1-2,5H2,(H2,12,13,14);7-9H,2-6H2,1H3/b11-7+,15-8+;;.
What are the key properties of N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol?
N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol has a molecular weight of 644.82 g/mol, XLogP of 5.05, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-aminobut-1-enyl]-3-methyl-2-(2-methylpropylideneamino)but-2-enamide;[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl nitrite;3-(5-methyloxolan-2-yl)propan-1-ol is sourced from PubChem (CID 145259431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).