5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine

C27H32N6O2 — CID 67182728

IUPAC5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine
SMILESC=CCN(CC=C)Cc1c(Nc2cccnc2)nc(N2CCOCC2)nc1-c1cccc(OC)c1
InChIInChI=1S/C27H32N6O2/c1-4-12-32(13-5-2)20-24-25(21-8-6-10-23(18-21)34-3)30-27(33-14-16-35-17-15-33)31-26(24)29-22-9-7-11-28-19-22/h4-11,18-19H,1-2,12-17,20H2,3H3,(H,29,30,31)
InChIKeyUKYPKAVWLZANKO-UHFFFAOYSA-N
MW472.59 g/mol
LogP4.30
Rot. Bonds11

About 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine

5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine (PubChem CID 67182728) has the molecular formula C27H32N6O2 and a molecular weight of 472.59 g/mol. Its IUPAC name is 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine
PubChem CID67182728
Molecular FormulaC27H32N6O2
Molecular Weight472.59 g/mol
Exact Mass472.26
IUPAC Name5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine
SMILESC=CCN(CC=C)Cc1c(Nc2cccnc2)nc(N2CCOCC2)nc1-c1cccc(OC)c1
InChIInChI=1S/C27H32N6O2/c1-4-12-32(13-5-2)20-24-25(21-8-6-10-23(18-21)34-3)30-27(33-14-16-35-17-15-33)31-26(24)29-22-9-7-11-28-19-22/h4-11,18-19H,1-2,12-17,20H2,3H3,(H,29,30,31)
InChIKeyUKYPKAVWLZANKO-UHFFFAOYSA-N
XLogP4.30
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine?
The IUPAC name of 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine (CID 67182728) is 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine.
What is the SMILES notation for 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine?
The canonical SMILES for 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine is C=CCN(CC=C)Cc1c(Nc2cccnc2)nc(N2CCOCC2)nc1-c1cccc(OC)c1.
What is the InChIKey of 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine?
The InChIKey is UKYPKAVWLZANKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O2/c1-4-12-32(13-5-2)20-24-25(21-8-6-10-23(18-21)34-3)30-27(33-14-16-35-17-15-33)31-26(24)29-22-9-7-11-28-19-22/h4-11,18-19H,1-2,12-17,20H2,3H3,(H,29,30,31).
What are the key properties of 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine?
5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine has a molecular weight of 472.59 g/mol, XLogP of 4.30, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[bis(prop-2-enyl)amino]methyl]-6-(3-methoxyphenyl)-2-morpholin-4-yl-N-pyridin-3-ylpyrimidin-4-amine is sourced from PubChem (CID 67182728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).