2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile

C20H20N8O — CID 155581972

IUPAC2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
SMILESC=CC(O)Nc1ccc2c(N3CC[C@@H](Nc4ncc(C#N)cn4)C3)nncc2c1
InChIInChI=1S/C20H20N8O/c1-2-18(29)25-15-3-4-17-14(7-15)11-24-27-19(17)28-6-5-16(12-28)26-20-22-9-13(8-21)10-23-20/h2-4,7,9-11,16,18,25,29H,1,5-6,12H2,(H,22,23,26)/t16-,18?/m1/s1
InChIKeyBFZUDDNXDJJJKL-PYUWXLGESA-N
MW388.44 g/mol
LogP1.90
Rot. Bonds6

About 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile

2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile (PubChem CID 155581972) has the molecular formula C20H20N8O and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
PubChem CID155581972
Molecular FormulaC20H20N8O
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile
SMILESC=CC(O)Nc1ccc2c(N3CC[C@@H](Nc4ncc(C#N)cn4)C3)nncc2c1
InChIInChI=1S/C20H20N8O/c1-2-18(29)25-15-3-4-17-14(7-15)11-24-27-19(17)28-6-5-16(12-28)26-20-22-9-13(8-21)10-23-20/h2-4,7,9-11,16,18,25,29H,1,5-6,12H2,(H,22,23,26)/t16-,18?/m1/s1
InChIKeyBFZUDDNXDJJJKL-PYUWXLGESA-N
XLogP1.90
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile (CID 155581972) is 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile is C=CC(O)Nc1ccc2c(N3CC[C@@H](Nc4ncc(C#N)cn4)C3)nncc2c1.
What is the InChIKey of 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
The InChIKey is BFZUDDNXDJJJKL-PYUWXLGESA-N. The full InChI is InChI=1S/C20H20N8O/c1-2-18(29)25-15-3-4-17-14(7-15)11-24-27-19(17)28-6-5-16(12-28)26-20-22-9-13(8-21)10-23-20/h2-4,7,9-11,16,18,25,29H,1,5-6,12H2,(H,22,23,26)/t16-,18?/m1/s1.
What are the key properties of 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile?
2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile has a molecular weight of 388.44 g/mol, XLogP of 1.90, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1-[6-(1-hydroxyprop-2-enylamino)phthalazin-1-yl]pyrrolidin-3-yl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155581972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).