N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine

C25H35N5 — CID 91067657

IUPACN-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESC=CC1C=CC=C/C1=C/C(=CC)NC1=NCN=C2CN(CC3CCN(C)CC3)CC21
InChIInChI=1S/C25H35N5/c1-4-20-8-6-7-9-21(20)14-22(5-2)28-25-23-16-30(17-24(23)26-18-27-25)15-19-10-12-29(3)13-11-19/h4-9,14,19-20,23H,1,10-13,15-18H2,2-3H3,(H,27,28)/b21-14-,22-5?
InChIKeyMYAMVPNKNLNGHL-BPXPZWJHSA-N
MW405.59 g/mol
LogP3.42
Rot. Bonds5

About N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine

N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine (PubChem CID 91067657) has the molecular formula C25H35N5 and a molecular weight of 405.59 g/mol. Its IUPAC name is N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
PubChem CID91067657
Molecular FormulaC25H35N5
Molecular Weight405.59 g/mol
Exact Mass405.29
IUPAC NameN-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
SMILESC=CC1C=CC=C/C1=C/C(=CC)NC1=NCN=C2CN(CC3CCN(C)CC3)CC21
InChIInChI=1S/C25H35N5/c1-4-20-8-6-7-9-21(20)14-22(5-2)28-25-23-16-30(17-24(23)26-18-27-25)15-19-10-12-29(3)13-11-19/h4-9,14,19-20,23H,1,10-13,15-18H2,2-3H3,(H,27,28)/b21-14-,22-5?
InChIKeyMYAMVPNKNLNGHL-BPXPZWJHSA-N
XLogP3.42
TPSA43.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.59
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-[(4aZ)-10-methyl-8,9-dihydrobenzo[8]annulen-6-yl]-6-(2,2,2-trifluoroethyl)-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine
CID 91610986
[1-[C-(6-methyl-2,3-dihydropyrazin-5-yl)-N-[1-(4-piperidin-1-ylcyclohepta-1,3,5-trien-1-yl)ethyl]carbonimidoyl]piperidin-4-yl]methanamine
CID 132038402
(2E,4E)-5-[6-(2,9-diazaspiro[4.5]decan-2-yl)-3,4-dihydro-2H-pyrido[3,4-b][1,4]diazepin-8-yl]-N,N-dimethylhepta-2,4,6-trien-2-amine
CID 132038667
N-methyl-7-[(2E,4Z)-6-(1-methylpiperidin-4-yl)hepta-2,4,6-trien-3-yl]-2,3-dihydropyrido[3,4-b]pyrazin-5-amine
CID 132039311
5-ethenyl-6-methylidene-2-(1-methylpiperidin-4-yl)-4-prop-1-en-2-yl-1H-pyrimidine
CID 142187236
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
CID 142511096
(Z)-3,4-dimethyloct-4-ene;(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine
CID 142511208
(3Z)-3-[(E)-2-cyclopenta-1,4-dien-1-ylbut-2-enylidene]-N-[1-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-3H-azepin-5-yl]ethenyl]-4-methylidenecyclohexa-1,5-dien-1-amine;ethane;molecular hydrogen
CID 142584457
3-[1-(Ethylamino)ethenyl]-6-[3-ethyl-4-[1-[(4-prop-1-en-2-ylcyclohexa-1,5-dien-1-yl)methyl]piperidin-4-yl]piperazin-1-yl]-5-methyl-2,3-dihydropyrazin-2-amine
CID 143280824
(2E)-N,3,4-trimethyl-1-[4-methylidene-7-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrido[1,2-a]pyrimidin-2-yl]penta-2,4-dien-1-imine
CID 142511097
(E)-1-(4-cyclopropylidene-9-methyl-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)-N,3-dimethyl-4-methylidenehex-2-en-1-imine
CID 142511151
(2E)-N,3,4-trimethyl-1-(9-methyl-4-methylidene-7-piperidin-4-ylpyrido[1,2-a]pyrimidin-2-yl)penta-2,4-dien-1-imine
CID 142511209

Frequently Asked Questions

What is the IUPAC name of N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine (CID 91067657) is N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine is C=CC1C=CC=C/C1=C/C(=CC)NC1=NCN=C2CN(CC3CCN(C)CC3)CC21.
What is the InChIKey of N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MYAMVPNKNLNGHL-BPXPZWJHSA-N. The full InChI is InChI=1S/C25H35N5/c1-4-20-8-6-7-9-21(20)14-22(5-2)28-25-23-16-30(17-24(23)26-18-27-25)15-19-10-12-29(3)13-11-19/h4-9,14,19-20,23H,1,10-13,15-18H2,2-3H3,(H,27,28)/b21-14-,22-5?.
What are the key properties of N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine?
N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine has a molecular weight of 405.59 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1Z)-1-(6-ethenylcyclohexa-2,4-dien-1-ylidene)but-2-en-2-yl]-6-[(1-methylpiperidin-4-yl)methyl]-2,4a,5,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 91067657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).