N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine

C25H23ClN8O — CID 20646862

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(N3CCN(c4ncccn4)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C25H23ClN8O/c1-27-18-5-6-19-20(15-18)23(30-16-17-4-7-22(35-2)21(26)14-17)31-32-24(19)33-10-12-34(13-11-33)25-28-8-3-9-29-25/h3-9,14-15H,10-13,16H2,2H3,(H,30,31)
InChIKeyDKZJGVZQRXMGAA-UHFFFAOYSA-N
MW486.97 g/mol
LogP4.57
Rot. Bonds6

About N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine

N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine (PubChem CID 20646862) has the molecular formula C25H23ClN8O and a molecular weight of 486.97 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
PubChem CID20646862
Molecular FormulaC25H23ClN8O
Molecular Weight486.97 g/mol
Exact Mass486.17
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine
SMILES[C-]#[N+]c1ccc2c(N3CCN(c4ncccn4)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1
InChIInChI=1S/C25H23ClN8O/c1-27-18-5-6-19-20(15-18)23(30-16-17-4-7-22(35-2)21(26)14-17)31-32-24(19)33-10-12-34(13-11-33)25-28-8-3-9-29-25/h3-9,14-15H,10-13,16H2,2H3,(H,30,31)
InChIKeyDKZJGVZQRXMGAA-UHFFFAOYSA-N
XLogP4.57
TPSA83.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.97
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]methanol
CID 18342428
N-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ylidene]hydroxylamine
CID 18342430
1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidine-4-carbonitrile
CID 18342431
[(3R,4S)-1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-4-(hydroxymethyl)pyrrolidin-3-yl]methanol
CID 59924569
2-[1-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-yl]propan-1-ol
CID 18342460
8-[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]-2-oxa-8-azaspiro[4.5]decan-3-one
CID 18342503
4-chloro-N-[(3-chloro-4-methoxyphenyl)methyl]-6-isocyanophthalazin-1-amine
CID 20646843
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-phenylphthalazin-1-amine;hydrochloride
CID 161319791
N-[(3-chloro-4-methylphenyl)methyl]-7-isocyano-4-(4-methylidenepiperidin-1-yl)phthalazin-1-amine
CID 20628234
3-[[4-[(3-chloro-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]amino]propan-1-ol
CID 20646836
1-[4-[(3-iodo-4-methoxyphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol;hydrochloride
CID 162243259
1-[4-[(3-chloro-4-methylphenyl)methylamino]-6-isocyanophthalazin-1-yl]piperidin-4-ol
CID 18342439

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine (CID 20646862) is N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine is [C-]#[N+]c1ccc2c(N3CCN(c4ncccn4)CC3)nnc(NCc3ccc(OC)c(Cl)c3)c2c1.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine?
The InChIKey is DKZJGVZQRXMGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN8O/c1-27-18-5-6-19-20(15-18)23(30-16-17-4-7-22(35-2)21(26)14-17)31-32-24(19)33-10-12-34(13-11-33)25-28-8-3-9-29-25/h3-9,14-15H,10-13,16H2,2H3,(H,30,31).
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine?
N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine has a molecular weight of 486.97 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-7-isocyano-4-(4-pyrimidin-2-ylpiperazin-1-yl)phthalazin-1-amine is sourced from PubChem (CID 20646862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).