N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

C27H32ClFN8O — CID 58876793

IUPACN-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(CN2CCN(C)CC2)cc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C27H32ClFN8O/c1-19-13-20(18-36-7-5-35(2)6-8-36)14-23(28)25(19)21-3-4-30-22(15-21)16-32-34-27-31-17-24(29)26(33-27)37-9-11-38-12-10-37/h3-4,13-17H,5-12,18H2,1-2H3,(H,31,33,34)/b32-16+
InChIKeyZYGICZXLFSVBGY-KPGMTVGESA-N
MW539.06 g/mol
LogP3.67
Rot. Bonds7

About N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine

N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (PubChem CID 58876793) has the molecular formula C27H32ClFN8O and a molecular weight of 539.06 g/mol. Its IUPAC name is N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
PubChem CID58876793
Molecular FormulaC27H32ClFN8O
Molecular Weight539.06 g/mol
Exact Mass538.24
IUPAC NameN-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine
SMILESCc1cc(CN2CCN(C)CC2)cc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1
InChIInChI=1S/C27H32ClFN8O/c1-19-13-20(18-36-7-5-35(2)6-8-36)14-23(28)25(19)21-3-4-30-22(15-21)16-32-34-27-31-17-24(29)26(33-27)37-9-11-38-12-10-37/h3-4,13-17H,5-12,18H2,1-2H3,(H,31,33,34)/b32-16+
InChIKeyZYGICZXLFSVBGY-KPGMTVGESA-N
XLogP3.67
TPSA82.01 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.06
LogP ≤ 53.67
H-Bond Donors ≤ 51
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)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The IUPAC name of N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine (CID 58876793) is N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine.
What is the SMILES notation for N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The canonical SMILES for N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is Cc1cc(CN2CCN(C)CC2)cc(Cl)c1-c1ccnc(/C=N/Nc2ncc(F)c(N3CCOCC3)n2)c1.
What is the InChIKey of N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
The InChIKey is ZYGICZXLFSVBGY-KPGMTVGESA-N. The full InChI is InChI=1S/C27H32ClFN8O/c1-19-13-20(18-36-7-5-35(2)6-8-36)14-23(28)25(19)21-3-4-30-22(15-21)16-32-34-27-31-17-24(29)26(33-27)37-9-11-38-12-10-37/h3-4,13-17H,5-12,18H2,1-2H3,(H,31,33,34)/b32-16+.
What are the key properties of N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine?
N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine has a molecular weight of 539.06 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[2-chloro-6-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]methylideneamino]-5-fluoro-4-morpholin-4-ylpyrimidin-2-amine is sourced from PubChem (CID 58876793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).