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

C25H29ClFN9O — CID 16739449

IUPACN-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1
InChIInChI=1S/C25H29ClFN9O/c1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36/h2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34)/b31-14+
InChIKeyNXWXVKAWPARJKR-XAZZYMPDSA-N
MW526.02 g/mol
LogP3.27
Rot. Bonds7

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

N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 16739449) has the molecular formula C25H29ClFN9O and a molecular weight of 526.02 g/mol. Its IUPAC name is N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID16739449
Molecular FormulaC25H29ClFN9O
Molecular Weight526.02 g/mol
Exact Mass525.22
IUPAC NameN-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1
InChIInChI=1S/C25H29ClFN9O/c1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36/h2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34)/b31-14+
InChIKeyNXWXVKAWPARJKR-XAZZYMPDSA-N
XLogP3.27
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.02
LogP ≤ 53.27
H-Bond Donors ≤ 53
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'}

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

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Launch Full Analysis

Related Compounds

Pyrazine-Pyridine Biheteroaryl 52
CID 5330380
4-(2-(4-(2-Aminoethyl)Piperazin-1-Yl)Pyridin-4-Yl)-N-(3-Chloro-4-Methylphenyl)Pyrimidin-2-Amine
CID 656967
N-(3-chlorophenyl)-4-(2-morpholin-4-yl-4-pyridinyl)pyrimidin-2-amine
CID 19689599
N-[6-(6-amino-4-chloro-3-pyridinyl)-2-(4-morpholinyl)-4-pyrimidinyl]-3-quinolinamine
CID 59507663
2-N-(3-chloro-4-fluorophenyl)-6-N-[5-[4-(dimethylamino)piperidin-1-yl]-2-pyridinyl]-4-morpholin-4-ylpyrido[3,4-d]pyrimidine-2,6-diamine
CID 141494015
5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 70793996
5-N-[(2-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
CID 10365652
5-N-[(3-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
CID 11112897
5-N-[(4-chlorophenyl)methyl]-5-N-methyl-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidine-4,5-diamine
CID 11133856
N-(7-chloroquinolin-4-yl)-N'-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155527525
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)ethane-1,2-diamine
CID 155527814
N-(7-chloroquinolin-4-yl)-N'-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 155561669

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 16739449) is N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is CN1CCNC(c2ccc(Nc3ccc(/C=N/Nc4ncc(F)c(N5CCOCC5)n4)nc3)cc2Cl)C1.
What is the InChIKey of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is NXWXVKAWPARJKR-XAZZYMPDSA-N. The full InChI is InChI=1S/C25H29ClFN9O/c1-35-7-6-28-23(16-35)20-5-4-17(12-21(20)26)32-19-3-2-18(29-13-19)14-31-34-25-30-15-22(27)24(33-25)36-8-10-37-11-9-36/h2-5,12-15,23,28,32H,6-11,16H2,1H3,(H,30,33,34)/b31-14+.
What are the key properties of N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 526.02 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-[3-chloro-4-(4-methylpiperazin-2-yl)anilino]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 16739449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).