N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine

C21H22IN7O2 — CID 172933395

IUPACN-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
SMILESIc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccn1
InChIInChI=1S/C21H22IN7O2/c22-18-13-16(4-7-24-18)15-25-28-19-14-20(29-8-11-30-12-9-29)27-21(26-19)31-10-5-17-3-1-2-6-23-17/h1-4,6-7,13-15H,5,8-12H2,(H,26,27,28)/b25-15+
InChIKeyYTXSZFJROVHIAY-MFKUBSTISA-N
MW531.36 g/mol
LogP2.78
Rot. Bonds8

About N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine

N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine (PubChem CID 172933395) has the molecular formula C21H22IN7O2 and a molecular weight of 531.36 g/mol. Its IUPAC name is N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
PubChem CID172933395
Molecular FormulaC21H22IN7O2
Molecular Weight531.36 g/mol
Exact Mass531.09
IUPAC NameN-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
SMILESIc1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccn1
InChIInChI=1S/C21H22IN7O2/c22-18-13-16(4-7-24-18)15-25-28-19-14-20(29-8-11-30-12-9-29)27-21(26-19)31-10-5-17-3-1-2-6-23-17/h1-4,6-7,13-15H,5,8-12H2,(H,26,27,28)/b25-15+
InChIKeyYTXSZFJROVHIAY-MFKUBSTISA-N
XLogP2.78
TPSA97.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-fluorophenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 66681810
6-(azetidin-1-yl)-N-[(3-methylphenyl)methylideneamino]-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 66681684
3-methyl-N-[(E)-[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylideneamino]aniline
CID 11166016
N-[(E)-(3-chlorophenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine;N-[(E)-(3-fluorophenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine;N-[(E)-(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine;1-[2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl]pyridin-2-one
CID 172951665
4-methyl-2-N-[[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylideneamino]benzene-1,2-diamine
CID 66648013
2,3-dimethyl-N-[(E)-[6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]methylideneamino]-1H-indol-5-amine
CID 11454233
N-[(E)-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-yl]methylideneamino]naphthalen-2-amine
CID 11178549
2-[4-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]oxyethyl morpholine-4-carboxylate
CID 58613205
4-N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-N-(pyridin-2-ylmethyl)pyrimidine-2,4-diamine;N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-pyridin-2-yloxypyrimidin-4-amine;N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(1-pyridin-2-ylpropan-2-yloxy)pyrimidin-4-amine;N-[(E)-(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyrimidin-2-ylethoxy)pyrimidin-4-amine
CID 172946817
4-methyl-2-N-[(E)-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)-1,3,5-triazin-2-yl]methylideneamino]benzene-1,2-diamine
CID 11235876
5-[(3-methylphenyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine
CID 140649039
6-N-[(E)-(3-iodophenyl)methylideneamino]-4-N,4-N-dipropyl-2-(2-pyridin-2-ylethoxy)pyrimidine-4,6-diamine
CID 143533368

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
The IUPAC name of N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine (CID 172933395) is N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
The canonical SMILES for N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine is Ic1cc(/C=N/Nc2cc(N3CCOCC3)nc(OCCc3ccccn3)n2)ccn1.
What is the InChIKey of N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
The InChIKey is YTXSZFJROVHIAY-MFKUBSTISA-N. The full InChI is InChI=1S/C21H22IN7O2/c22-18-13-16(4-7-24-18)15-25-28-19-14-20(29-8-11-30-12-9-29)27-21(26-19)31-10-5-17-3-1-2-6-23-17/h1-4,6-7,13-15H,5,8-12H2,(H,26,27,28)/b25-15+.
What are the key properties of N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine?
N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine has a molecular weight of 531.36 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-iodo-4-pyridinyl)methylideneamino]-6-morpholin-4-yl-2-(2-pyridin-2-ylethoxy)pyrimidin-4-amine is sourced from PubChem (CID 172933395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).