(E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine

C19H27N7OS — CID 143572063

IUPAC(E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3)cc2n1
InChIInChI=1S/C19H27N7OS/c1-24-2-4-25(5-3-24)13-15-10-16-17(28-15)19(26-6-8-27-9-7-26)23-18(22-16)14(11-20)12-21/h10-12,20H,2-9,13,21H2,1H3/b14-12+,20-11+
InChIKeyIVNMDOAVPLLOPY-ATHNHKOUSA-N
MW401.54 g/mol
LogP1.22
Rot. Bonds5

About (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine

(E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine (PubChem CID 143572063) has the molecular formula C19H27N7OS and a molecular weight of 401.54 g/mol. Its IUPAC name is (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine.

Molecular Properties

Compound Name(E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine
PubChem CID143572063
Molecular FormulaC19H27N7OS
Molecular Weight401.54 g/mol
Exact Mass401.20
IUPAC Name(E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine
SMILES[H]/N=C/C(=C\N)c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3)cc2n1
InChIInChI=1S/C19H27N7OS/c1-24-2-4-25(5-3-24)13-15-10-16-17(28-15)19(26-6-8-27-9-7-26)23-18(22-16)14(11-20)12-21/h10-12,20H,2-9,13,21H2,1H3/b14-12+,20-11+
InChIKeyIVNMDOAVPLLOPY-ATHNHKOUSA-N
XLogP1.22
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine?
The IUPAC name of (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine (CID 143572063) is (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine.
What is the SMILES notation for (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine?
The canonical SMILES for (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine is [H]/N=C/C(=C\N)c1nc(N2CCOCC2)c2sc(CN3CCN(C)CC3)cc2n1.
What is the InChIKey of (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine?
The InChIKey is IVNMDOAVPLLOPY-ATHNHKOUSA-N. The full InChI is InChI=1S/C19H27N7OS/c1-24-2-4-25(5-3-24)13-15-10-16-17(28-15)19(26-6-8-27-9-7-26)23-18(22-16)14(11-20)12-21/h10-12,20H,2-9,13,21H2,1H3/b14-12+,20-11+.
What are the key properties of (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine?
(E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine has a molecular weight of 401.54 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-imino-2-[6-[(4-methylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]prop-1-en-1-amine is sourced from PubChem (CID 143572063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).