N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

C24H26F2IN7O — CID 172934562

IUPACN-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCCCc1nc(/C=N/Nc2nccc(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)I)c1
InChIInChI=1S/C24H26F2IN7O/c1-2-4-20-21(30-18-6-3-5-17(15-18)24(25,26)27)8-7-19(31-20)16-29-33-23-28-10-9-22(32-23)34-11-13-35-14-12-34/h3,5-10,15-16,30H,2,4,11-14H2,1H3,(H,28,32,33)/b29-16+
InChIKeyNDYOOADYSHETTB-MUFRIFMGSA-N
MW593.42 g/mol
LogP5.33
Rot. Bonds9

About N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 172934562) has the molecular formula C24H26F2IN7O and a molecular weight of 593.42 g/mol. Its IUPAC name is N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID172934562
Molecular FormulaC24H26F2IN7O
Molecular Weight593.42 g/mol
Exact Mass593.12
IUPAC NameN-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine
SMILESCCCc1nc(/C=N/Nc2nccc(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)I)c1
InChIInChI=1S/C24H26F2IN7O/c1-2-4-20-21(30-18-6-3-5-17(15-18)24(25,26)27)8-7-19(31-20)16-29-33-23-28-10-9-22(32-23)34-11-13-35-14-12-34/h3,5-10,15-16,30H,2,4,11-14H2,1H3,(H,28,32,33)/b29-16+
InChIKeyNDYOOADYSHETTB-MUFRIFMGSA-N
XLogP5.33
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.42
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine (CID 172934562) is N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is CCCc1nc(/C=N/Nc2nccc(N3CCOCC3)n2)ccc1Nc1cccc(C(F)(F)I)c1.
What is the InChIKey of N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is NDYOOADYSHETTB-MUFRIFMGSA-N. The full InChI is InChI=1S/C24H26F2IN7O/c1-2-4-20-21(30-18-6-3-5-17(15-18)24(25,26)27)8-7-19(31-20)16-29-33-23-28-10-9-22(32-23)34-11-13-35-14-12-34/h3,5-10,15-16,30H,2,4,11-14H2,1H3,(H,28,32,33)/b29-16+.
What are the key properties of N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 593.42 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-[difluoro(iodo)methyl]anilino]-6-propyl-2-pyridinyl]methylideneamino]-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 172934562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).