1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one

C21H24Cl2N4O2 — CID 122446711

IUPAC1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CC=C(c2nnc(NC3CCCC3)c3cc(Cl)c(Cl)cc23)CC1
InChIInChI=1S/C21H24Cl2N4O2/c1-12(28)21(29)27-8-6-13(7-9-27)19-15-10-17(22)18(23)11-16(15)20(26-25-19)24-14-4-2-3-5-14/h6,10-12,14,28H,2-5,7-9H2,1H3,(H,24,26)
InChIKeyPFERUNFTDFALDW-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.29
Rot. Bonds4

About 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one

1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one (PubChem CID 122446711) has the molecular formula C21H24Cl2N4O2 and a molecular weight of 435.36 g/mol. Its IUPAC name is 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one.

Molecular Properties

Compound Name1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one
PubChem CID122446711
Molecular FormulaC21H24Cl2N4O2
Molecular Weight435.36 g/mol
Exact Mass434.13
IUPAC Name1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one
SMILESCC(O)C(=O)N1CC=C(c2nnc(NC3CCCC3)c3cc(Cl)c(Cl)cc23)CC1
InChIInChI=1S/C21H24Cl2N4O2/c1-12(28)21(29)27-8-6-13(7-9-27)19-15-10-17(22)18(23)11-16(15)20(26-25-19)24-14-4-2-3-5-14/h6,10-12,14,28H,2-5,7-9H2,1H3,(H,24,26)
InChIKeyPFERUNFTDFALDW-UHFFFAOYSA-N
XLogP4.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one?
The IUPAC name of 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one (CID 122446711) is 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one.
What is the SMILES notation for 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one?
The canonical SMILES for 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one is CC(O)C(=O)N1CC=C(c2nnc(NC3CCCC3)c3cc(Cl)c(Cl)cc23)CC1.
What is the InChIKey of 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one?
The InChIKey is PFERUNFTDFALDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N4O2/c1-12(28)21(29)27-8-6-13(7-9-27)19-15-10-17(22)18(23)11-16(15)20(26-25-19)24-14-4-2-3-5-14/h6,10-12,14,28H,2-5,7-9H2,1H3,(H,24,26).
What are the key properties of 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one?
1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one has a molecular weight of 435.36 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6,7-dichloro-4-(cyclopentylamino)phthalazin-1-yl]-3,6-dihydro-2H-pyridin-1-yl]-2-hydroxypropan-1-one is sourced from PubChem (CID 122446711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).