N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C24H27ClFN9O — CID 58876754

IUPACN-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCC1CNNC1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C24H27ClFN9O/c1-15-11-29-33-22(15)16-8-17(25)10-20(9-16)31-19-3-2-18(27-12-19)13-30-34-24-28-14-21(26)23(32-24)35-4-6-36-7-5-35/h2-3,8-10,12-15,22,29,31,33H,4-7,11H2,1H3,(H,28,32,34)/b30-13+
InChIKeyBCDUBKGBBHVFLM-VVEOGCPPSA-N
MW511.99 g/mol
LogP3.48
Rot. Bonds7

About N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876754) has the molecular formula C24H27ClFN9O and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876754
Molecular FormulaC24H27ClFN9O
Molecular Weight511.99 g/mol
Exact Mass511.20
IUPAC NameN-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCC1CNNC1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1
InChIInChI=1S/C24H27ClFN9O/c1-15-11-29-33-22(15)16-8-17(25)10-20(9-16)31-19-3-2-18(27-12-19)13-30-34-24-28-14-21(26)23(32-24)35-4-6-36-7-5-35/h2-3,8-10,12-15,22,29,31,33H,4-7,11H2,1H3,(H,28,32,34)/b30-13+
InChIKeyBCDUBKGBBHVFLM-VVEOGCPPSA-N
XLogP3.48
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876754) is N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is CC1CNNC1c1cc(Cl)cc(Nc2ccc(/C=N/Nc3ncc(F)c(N4CCOCC4)n3)nc2)c1.
What is the InChIKey of N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is BCDUBKGBBHVFLM-VVEOGCPPSA-N. The full InChI is InChI=1S/C24H27ClFN9O/c1-15-11-29-33-22(15)16-8-17(25)10-20(9-16)31-19-3-2-18(27-12-19)13-30-34-24-28-14-21(26)23(32-24)35-4-6-36-7-5-35/h2-3,8-10,12-15,22,29,31,33H,4-7,11H2,1H3,(H,28,32,34)/b30-13+.
What are the key properties of N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 511.99 g/mol, XLogP of 3.48, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-5-(4-methylpyrazolidin-3-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).