N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C24H29FN8O — CID 58877055

IUPACN-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1CN(C)C
InChIInChI=1S/C24H29FN8O/c1-17-12-19(5-4-18(17)16-32(2)3)29-21-7-6-20(26-13-21)14-28-31-24-27-15-22(25)23(30-24)33-8-10-34-11-9-33/h4-7,12-15,29H,8-11,16H2,1-3H3,(H,27,30,31)/b28-14+
InChIKeySRQGPCJICQVPIY-CCVNUDIWSA-N
MW464.55 g/mol
LogP3.41
Rot. Bonds8

About N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58877055) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58877055
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC NameN-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1CN(C)C
InChIInChI=1S/C24H29FN8O/c1-17-12-19(5-4-18(17)16-32(2)3)29-21-7-6-20(26-13-21)14-28-31-24-27-15-22(25)23(30-24)33-8-10-34-11-9-33/h4-7,12-15,29H,8-11,16H2,1-3H3,(H,27,30,31)/b28-14+
InChIKeySRQGPCJICQVPIY-CCVNUDIWSA-N
XLogP3.41
TPSA90.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58877055) is N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)ccc1CN(C)C.
What is the InChIKey of N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is SRQGPCJICQVPIY-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H29FN8O/c1-17-12-19(5-4-18(17)16-32(2)3)29-21-7-6-20(26-13-21)14-28-31-24-27-15-22(25)23(30-24)33-8-10-34-11-9-33/h4-7,12-15,29H,8-11,16H2,1-3H3,(H,27,30,31)/b28-14+.
What are the key properties of N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 464.55 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[4-[(dimethylamino)methyl]-3-methylanilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58877055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).