buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine

C29H49N9O3 — CID 167487151

IUPACbuta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine
SMILESC=CC=C.CCc1nc(C=O)c(Nc2ccnc(NCCNC)c2)nc1NC1CCOCC1.CN.CN(C)CC=O
InChIInChI=1S/C20H29N7O2.C4H9NO.C4H6.CH5N/c1-3-16-19(24-14-5-10-29-11-6-14)27-20(17(13-28)26-16)25-15-4-7-22-18(12-15)23-9-8-21-2;1-5(2)3-4-6;1-3-4-2;1-2/h4,7,12-14,21H,3,5-6,8-11H2,1-2H3,(H3,22,23,24,25,27);4H,3H2,1-2H3;3-4H,1-2H2;2H2,1H3
InChIKeyBCAHGGCNPCACBG-UHFFFAOYSA-N
MW571.77 g/mol
LogP2.89
Rot. Bonds13

About buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine

buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine (PubChem CID 167487151) has the molecular formula C29H49N9O3 and a molecular weight of 571.77 g/mol. Its IUPAC name is buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine.

Molecular Properties

Compound Namebuta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine
PubChem CID167487151
Molecular FormulaC29H49N9O3
Molecular Weight571.77 g/mol
Exact Mass571.40
IUPAC Namebuta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine
SMILESC=CC=C.CCc1nc(C=O)c(Nc2ccnc(NCCNC)c2)nc1NC1CCOCC1.CN.CN(C)CC=O
InChIInChI=1S/C20H29N7O2.C4H9NO.C4H6.CH5N/c1-3-16-19(24-14-5-10-29-11-6-14)27-20(17(13-28)26-16)25-15-4-7-22-18(12-15)23-9-8-21-2;1-5(2)3-4-6;1-3-4-2;1-2/h4,7,12-14,21H,3,5-6,8-11H2,1-2H3,(H3,22,23,24,25,27);4H,3H2,1-2H3;3-4H,1-2H2;2H2,1H3
InChIKeyBCAHGGCNPCACBG-UHFFFAOYSA-N
XLogP2.89
TPSA159.42 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.77
LogP ≤ 52.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine?
The IUPAC name of buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine (CID 167487151) is buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine.
What is the SMILES notation for buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine?
The canonical SMILES for buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine is C=CC=C.CCc1nc(C=O)c(Nc2ccnc(NCCNC)c2)nc1NC1CCOCC1.CN.CN(C)CC=O.
What is the InChIKey of buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine?
The InChIKey is BCAHGGCNPCACBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N7O2.C4H9NO.C4H6.CH5N/c1-3-16-19(24-14-5-10-29-11-6-14)27-20(17(13-28)26-16)25-15-4-7-22-18(12-15)23-9-8-21-2;1-5(2)3-4-6;1-3-4-2;1-2/h4,7,12-14,21H,3,5-6,8-11H2,1-2H3,(H3,22,23,24,25,27);4H,3H2,1-2H3;3-4H,1-2H2;2H2,1H3.
What are the key properties of buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine?
buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine has a molecular weight of 571.77 g/mol, XLogP of 2.89, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-(dimethylamino)acetaldehyde;6-ethyl-3-[[2-[2-(methylamino)ethylamino]-4-pyridinyl]amino]-5-(oxan-4-ylamino)pyrazine-2-carbaldehyde;methanamine is sourced from PubChem (CID 167487151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).