(Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol

C29H52N10O — CID 162730008

IUPAC(Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol
SMILESC=CN(N)c1cc(CC/C(=C(/N)c2ccc(N3CCCCC3)c(CC)n2)N(C)N)ncn1.C=CO.CC.CCN
InChIInChI=1S/C23H35N9.C2H7N.C2H4O.C2H6/c1-4-18-20(31-13-7-6-8-14-31)12-10-19(29-18)23(24)21(30(3)25)11-9-17-15-22(28-16-27-17)32(26)5-2;2*1-2-3;1-2/h5,10,12,15-16H,2,4,6-9,11,13-14,24-26H2,1,3H3;2-3H2,1H3;2-3H,1H2;1-2H3/b23-21-;;;
InChIKeyFDUYEZDYJOEKQZ-CHWOIXRBSA-N
MW556.80 g/mol
LogP3.99
Rot. Bonds9

About (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol

(Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol (PubChem CID 162730008) has the molecular formula C29H52N10O and a molecular weight of 556.80 g/mol. Its IUPAC name is (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol.

Molecular Properties

Compound Name(Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol
PubChem CID162730008
Molecular FormulaC29H52N10O
Molecular Weight556.80 g/mol
Exact Mass556.43
IUPAC Name(Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol
SMILESC=CN(N)c1cc(CC/C(=C(/N)c2ccc(N3CCCCC3)c(CC)n2)N(C)N)ncn1.C=CO.CC.CCN
InChIInChI=1S/C23H35N9.C2H7N.C2H4O.C2H6/c1-4-18-20(31-13-7-6-8-14-31)12-10-19(29-18)23(24)21(30(3)25)11-9-17-15-22(28-16-27-17)32(26)5-2;2*1-2-3;1-2/h5,10,12,15-16H,2,4,6-9,11,13-14,24-26H2,1,3H3;2-3H2,1H3;2-3H,1H2;1-2H3/b23-21-;;;
InChIKeyFDUYEZDYJOEKQZ-CHWOIXRBSA-N
XLogP3.99
TPSA172.70 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.80
LogP ≤ 53.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol?
The IUPAC name of (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol (CID 162730008) is (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol.
What is the SMILES notation for (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol?
The canonical SMILES for (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol is C=CN(N)c1cc(CC/C(=C(/N)c2ccc(N3CCCCC3)c(CC)n2)N(C)N)ncn1.C=CO.CC.CCN.
What is the InChIKey of (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol?
The InChIKey is FDUYEZDYJOEKQZ-CHWOIXRBSA-N. The full InChI is InChI=1S/C23H35N9.C2H7N.C2H4O.C2H6/c1-4-18-20(31-13-7-6-8-14-31)12-10-19(29-18)23(24)21(30(3)25)11-9-17-15-22(28-16-27-17)32(26)5-2;2*1-2-3;1-2/h5,10,12,15-16H,2,4,6-9,11,13-14,24-26H2,1,3H3;2-3H2,1H3;2-3H,1H2;1-2H3/b23-21-;;;.
What are the key properties of (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol?
(Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol has a molecular weight of 556.80 g/mol, XLogP of 3.99, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[6-[amino(ethenyl)amino]pyrimidin-4-yl]-2-[amino(methyl)amino]-1-(6-ethyl-5-piperidin-1-yl-2-pyridinyl)but-1-en-1-amine;ethanamine;ethane;ethenol is sourced from PubChem (CID 162730008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).