N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

C30H36ClFN6O2 — CID 167218939

IUPACN-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCc1ncc(-c2nc(F)cc(-c3ccc(N(C=O)/C=C\N(C)C)c(Cl)c3)c2O)cc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C30H36ClFN6O2/c1-20-26(36-11-13-38(14-12-36)30(2,3)4)16-22(18-33-20)28-29(40)23(17-27(32)34-28)21-7-8-25(24(31)15-21)37(19-39)10-9-35(5)6/h7-10,15-19,40H,11-14H2,1-6H3/b10-9-
InChIKeySGKCTYTVLKKFTQ-KTKRTIGZSA-N
MW567.11 g/mol
LogP5.53
Rot. Bonds7

About N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide

N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (PubChem CID 167218939) has the molecular formula C30H36ClFN6O2 and a molecular weight of 567.11 g/mol. Its IUPAC name is N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.

Molecular Properties

Compound NameN-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
PubChem CID167218939
Molecular FormulaC30H36ClFN6O2
Molecular Weight567.11 g/mol
Exact Mass566.26
IUPAC NameN-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide
SMILESCc1ncc(-c2nc(F)cc(-c3ccc(N(C=O)/C=C\N(C)C)c(Cl)c3)c2O)cc1N1CCN(C(C)(C)C)CC1
InChIInChI=1S/C30H36ClFN6O2/c1-20-26(36-11-13-38(14-12-36)30(2,3)4)16-22(18-33-20)28-29(40)23(17-27(32)34-28)21-7-8-25(24(31)15-21)37(19-39)10-9-35(5)6/h7-10,15-19,40H,11-14H2,1-6H3/b10-9-
InChIKeySGKCTYTVLKKFTQ-KTKRTIGZSA-N
XLogP5.53
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.11
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The IUPAC name of N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide (CID 167218939) is N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide.
What is the SMILES notation for N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The canonical SMILES for N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is Cc1ncc(-c2nc(F)cc(-c3ccc(N(C=O)/C=C\N(C)C)c(Cl)c3)c2O)cc1N1CCN(C(C)(C)C)CC1.
What is the InChIKey of N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
The InChIKey is SGKCTYTVLKKFTQ-KTKRTIGZSA-N. The full InChI is InChI=1S/C30H36ClFN6O2/c1-20-26(36-11-13-38(14-12-36)30(2,3)4)16-22(18-33-20)28-29(40)23(17-27(32)34-28)21-7-8-25(24(31)15-21)37(19-39)10-9-35(5)6/h7-10,15-19,40H,11-14H2,1-6H3/b10-9-.
What are the key properties of N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide?
N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide has a molecular weight of 567.11 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-(4-tert-butylpiperazin-1-yl)-6-methyl-3-pyridinyl]-6-fluoro-3-hydroxy-4-pyridinyl]-2-chlorophenyl]-N-[(Z)-2-(dimethylamino)ethenyl]formamide is sourced from PubChem (CID 167218939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).