N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane

C31H47N5O — CID 143871744

IUPACN-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane
SMILESC=c1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc/c1=C/C.CC.CCC1CC1
InChIInChI=1S/C24H31N5O.C5H10.C2H6/c1-3-17-10-11-20(14-16(17)2)28-24-27-15-21(18-8-9-18)22(29-24)25-12-5-13-26-23(30)19-6-4-7-19;1-2-5-3-4-5;1-2/h3,10-11,14-15,18-19H,2,4-9,12-13H2,1H3,(H,26,30)(H2,25,27,28,29);5H,2-4H2,1H3;1-2H3/b17-3-;;
InChIKeyOSCVQZBGFCOLOB-PWSGTCNLSA-N
MW505.75 g/mol
LogP5.86
Rot. Bonds10

About N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane

N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane (PubChem CID 143871744) has the molecular formula C31H47N5O and a molecular weight of 505.75 g/mol. Its IUPAC name is N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane.

Molecular Properties

Compound NameN-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane
PubChem CID143871744
Molecular FormulaC31H47N5O
Molecular Weight505.75 g/mol
Exact Mass505.38
IUPAC NameN-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane
SMILESC=c1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc/c1=C/C.CC.CCC1CC1
InChIInChI=1S/C24H31N5O.C5H10.C2H6/c1-3-17-10-11-20(14-16(17)2)28-24-27-15-21(18-8-9-18)22(29-24)25-12-5-13-26-23(30)19-6-4-7-19;1-2-5-3-4-5;1-2/h3,10-11,14-15,18-19H,2,4-9,12-13H2,1H3,(H,26,30)(H2,25,27,28,29);5H,2-4H2,1H3;1-2H3/b17-3-;;
InChIKeyOSCVQZBGFCOLOB-PWSGTCNLSA-N
XLogP5.86
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.75
LogP ≤ 55.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane with MolForge

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Related Compounds

N-[3-[[2-(3-aminoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 68622276
N-[3-[[5-cyclopropyl-2-[(1-hydroxy-2-methylisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 90713881
N-[3-[[5-cyclopropyl-2-[(2-oxo-1,3-dihydroindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225340
N-[3-[[5-cyclopropyl-2-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225245
N-[3-[[5-cyclopropyl-2-(3-pyridin-4-ylanilino)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225381
N-[3-[[2-[3-[(cyclopentylmethylamino)methyl]anilino]-5-cyclopropylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 91336501
N-[3-[[5-cyclopropyl-2-[4-(4-methylpiperazin-1-yl)-2-propan-2-ylanilino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 155414774
N-[3-[[5-cyclopropyl-2-[[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225261
N-[3-[[2-(3-fluoroanilino)-5-propan-2-ylpyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 59225307
N-[3-[[5-cyclopropyl-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]acetamide;2,2,2-trifluoroacetic acid
CID 68623449
N-[3-[[2-(4-acetamidoanilino)-5-cyclopropylpyrimidin-4-yl]amino]propyl]thiophene-2-carboxamide
CID 59225254
3-[[4-(3-aminopropylamino)-5-cyclopropylpyrimidin-2-yl]amino]benzamide
CID 68623099

Frequently Asked Questions

What is the IUPAC name of N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane?
The IUPAC name of N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane (CID 143871744) is N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane.
What is the SMILES notation for N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane?
The canonical SMILES for N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane is C=c1cc(Nc2ncc(C3CC3)c(NCCCNC(=O)C3CCC3)n2)cc/c1=C/C.CC.CCC1CC1.
What is the InChIKey of N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane?
The InChIKey is OSCVQZBGFCOLOB-PWSGTCNLSA-N. The full InChI is InChI=1S/C24H31N5O.C5H10.C2H6/c1-3-17-10-11-20(14-16(17)2)28-24-27-15-21(18-8-9-18)22(29-24)25-12-5-13-26-23(30)19-6-4-7-19;1-2-5-3-4-5;1-2/h3,10-11,14-15,18-19H,2,4-9,12-13H2,1H3,(H,26,30)(H2,25,27,28,29);5H,2-4H2,1H3;1-2H3/b17-3-;;.
What are the key properties of N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane?
N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane has a molecular weight of 505.75 g/mol, XLogP of 5.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[5-cyclopropyl-2-[[(4Z)-4-ethylidene-3-methylidenecyclohexa-1,5-dien-1-yl]amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;ethane;ethylcyclopropane is sourced from PubChem (CID 143871744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).