N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

C36H34FN9O — CID 66731608

IUPACN-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFc1cnc(NCCCN2CCNCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C36H34FN9O/c37-31-24-41-36(40-18-7-21-46-22-19-38-20-23-46)43-33(31)30-12-6-17-39-35(30)47-27-15-13-26(14-16-27)42-34-29-11-5-4-10-28(29)32(44-45-34)25-8-2-1-3-9-25/h1-6,8-17,24,38H,7,18-23H2,(H,42,45)(H,40,41,43)
InChIKeyTURCPTSERKGWAM-UHFFFAOYSA-N
MW627.73 g/mol
LogP6.53
Rot. Bonds11

About N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine

N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (PubChem CID 66731608) has the molecular formula C36H34FN9O and a molecular weight of 627.73 g/mol. Its IUPAC name is N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.

Molecular Properties

Compound NameN-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
PubChem CID66731608
Molecular FormulaC36H34FN9O
Molecular Weight627.73 g/mol
Exact Mass627.29
IUPAC NameN-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine
SMILESFc1cnc(NCCCN2CCNCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1
InChIInChI=1S/C36H34FN9O/c37-31-24-41-36(40-18-7-21-46-22-19-38-20-23-46)43-33(31)30-12-6-17-39-35(30)47-27-15-13-26(14-16-27)42-34-29-11-5-4-10-28(29)32(44-45-34)25-8-2-1-3-9-25/h1-6,8-17,24,38H,7,18-23H2,(H,42,45)(H,40,41,43)
InChIKeyTURCPTSERKGWAM-UHFFFAOYSA-N
XLogP6.53
TPSA113.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.73
LogP ≤ 56.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(4-((3-(2-Amino-4-pyrimidinyl)-2-pyridinyl)oxy)phenyl)-4-(4-methyl-2-thienyl)-1-phthalazinamine
CID 24856041
N-(3-phenylpropyl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117967861
6-(3-fluoropyridin-2-yloxy)-N-(1-methyl-1H-pyrazol-3-yl)quinazolin-4-amine
CID 23160287
N-(4-(3-(3-amino-1H-pyrazol-4-yl)pyridin-2-yloxy)phenyl)-4-p-tolylphthalazin-1-amine
CID 24855973
N-(4-(3-(2-(Methylamino)pyrimidin-4-yl)pyridin-2-yloxy)phenyl)-4-phenylphthalazin-1-amine
CID 46929751
4-(4-Fluorophenyl)-N-(4-(3-(2-(methylamino)pyrimidin-4-yl)-pyridin-2-yloxy)phenyl)phthalazin-1-amine
CID 46929857
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[2-(oxan-4-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]urea
CID 163215590
1-[1-[4,5-Dimethyl-6-(2-methylpyrazol-3-yl)pyridazin-3-yl]piperidin-4-yl]-3-[4-[5-methyl-2-(oxan-4-ylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 163215596
N-phenyl-N'-[7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-yl]ethane-1,2-diamine
CID 117967660
N-(2-phenylethyl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 117976066
N-(3-naphthalen-1-ylpropyl)-7-[[1-[2-(quinolin-4-ylamino)ethyl]piperidin-4-yl]methoxy]quinazolin-4-amine
CID 137638632
4-Fluoro-N-[4-[[3-(4-pyrimidinyl)-2-pyridinyl]oxy]phenyl]-2-pyridinamine
CID 46834934

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The IUPAC name of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine (CID 66731608) is N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine.
What is the SMILES notation for N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The canonical SMILES for N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is Fc1cnc(NCCCN2CCNCC2)nc1-c1cccnc1Oc1ccc(Nc2nnc(-c3ccccc3)c3ccccc23)cc1.
What is the InChIKey of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
The InChIKey is TURCPTSERKGWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34FN9O/c37-31-24-41-36(40-18-7-21-46-22-19-38-20-23-46)43-33(31)30-12-6-17-39-35(30)47-27-15-13-26(14-16-27)42-34-29-11-5-4-10-28(29)32(44-45-34)25-8-2-1-3-9-25/h1-6,8-17,24,38H,7,18-23H2,(H,42,45)(H,40,41,43).
What are the key properties of N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine?
N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine has a molecular weight of 627.73 g/mol, XLogP of 6.53, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[5-fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]-4-phenylphthalazin-1-amine is sourced from PubChem (CID 66731608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).