4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

C30H31N9O — CID 66731668

IUPAC4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESCCN1CCN(c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NC)n4)cc3)c3ccccc23)CC1
InChIInChI=1S/C30H31N9O/c1-3-38-17-19-39(20-18-38)28-24-8-5-4-7-23(24)27(36-37-28)34-21-10-12-22(13-11-21)40-29-25(9-6-15-32-29)26-14-16-33-30(31-2)35-26/h4-16H,3,17-20H2,1-2H3,(H,34,36)(H,31,33,35)
InChIKeyBHVNVOVCWVQKGB-UHFFFAOYSA-N
MW533.64 g/mol
LogP5.20
Rot. Bonds8

About 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine

4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (PubChem CID 66731668) has the molecular formula C30H31N9O and a molecular weight of 533.64 g/mol. Its IUPAC name is 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.

Molecular Properties

Compound Name4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
PubChem CID66731668
Molecular FormulaC30H31N9O
Molecular Weight533.64 g/mol
Exact Mass533.27
IUPAC Name4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine
SMILESCCN1CCN(c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NC)n4)cc3)c3ccccc23)CC1
InChIInChI=1S/C30H31N9O/c1-3-38-17-19-39(20-18-38)28-24-8-5-4-7-23(24)27(36-37-28)34-21-10-12-22(13-11-21)40-29-25(9-6-15-32-29)26-14-16-33-30(31-2)35-26/h4-16H,3,17-20H2,1-2H3,(H,34,36)(H,31,33,35)
InChIKeyBHVNVOVCWVQKGB-UHFFFAOYSA-N
XLogP5.20
TPSA104.22 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.64
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The IUPAC name of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine (CID 66731668) is 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine.
What is the SMILES notation for 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The canonical SMILES for 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is CCN1CCN(c2nnc(Nc3ccc(Oc4ncccc4-c4ccnc(NC)n4)cc3)c3ccccc23)CC1.
What is the InChIKey of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
The InChIKey is BHVNVOVCWVQKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N9O/c1-3-38-17-19-39(20-18-38)28-24-8-5-4-7-23(24)27(36-37-28)34-21-10-12-22(13-11-21)40-29-25(9-6-15-32-29)26-14-16-33-30(31-2)35-26/h4-16H,3,17-20H2,1-2H3,(H,34,36)(H,31,33,35).
What are the key properties of 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine?
4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine has a molecular weight of 533.64 g/mol, XLogP of 5.20, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylpiperazin-1-yl)-N-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]phthalazin-1-amine is sourced from PubChem (CID 66731668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).