(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C25H30N6O3 — CID 155517261

IUPAC(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(c4nccc(N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C25H30N6O3/c1-33-20-8-7-16(15-21(20)34-2)23-18-5-3-4-6-19(18)24(32)31(29-23)17-10-13-30(14-11-17)25-27-12-9-22(26)28-25/h3-4,7-9,12,15,17-19H,5-6,10-11,13-14H2,1-2H3,(H2,26,27,28)/t18-,19+/m0/s1
InChIKeyPDEOFJKNCBPJSR-RBUKOAKNSA-N
MW462.55 g/mol
LogP2.87
Rot. Bonds5

About (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 155517261) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID155517261
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(c4nccc(N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC
InChIInChI=1S/C25H30N6O3/c1-33-20-8-7-16(15-21(20)34-2)23-18-5-3-4-6-19(18)24(32)31(29-23)17-10-13-30(14-11-17)25-27-12-9-22(26)28-25/h3-4,7-9,12,15,17-19H,5-6,10-11,13-14H2,1-2H3,(H2,26,27,28)/t18-,19+/m0/s1
InChIKeyPDEOFJKNCBPJSR-RBUKOAKNSA-N
XLogP2.87
TPSA106.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2E)-3-[5-[(2,4-Diamino-5-pyrimidinyl)methyl]-2,3-dimethoxyphenyl]-1-[(1S)-1-propyl-2(1H)-phthalazinyl]-2-propen-1-one
CID 42627761
(4aS,8aR)-2-[1-(2-aminoquinazolin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-1,2,4a,5,8,8a-hexahydrophthalazin-1-one
CID 137700768
cis-2-[(E)-4-(1H-Imidazol-1-yl)but-2-enyl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1(2H)-one
CID 46227291
(4aS,8aR)-2-[1-(2-amino-7H-purin-6-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155523172
(4aS,8aR)-2-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155543093
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-(1-quinazolin-4-ylpiperidin-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 155567701
1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]-2-piperidineacetamide
CID 16115233
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CID 16116564
(E)-3-[5-[(2,4-diaminopyrimidin-5-yl)methyl]-2,3-dimethoxyphenyl]-1-[1-[2-(dimethylamino)pyrimidin-5-yl]-1H-phthalazin-2-yl]prop-2-en-1-one
CID 25033603
1-(1-cyclopentylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one
CID 45267084
3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)-1-(1-phenylphthalazin-2(1H)-yl)prop-2-en-1-one
CID 45268817
1-(1-butylphthalazin-2(1H)-yl)-3-(5-((2,4-diaminopyrimidin-5-yl)methyl)-2,3-dimethoxyphenyl)prop-2-en-1-one
CID 45269661

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 155517261) is (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCN(c4nccc(N)n4)CC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1OC.
What is the InChIKey of (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is PDEOFJKNCBPJSR-RBUKOAKNSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-33-20-8-7-16(15-21(20)34-2)23-18-5-3-4-6-19(18)24(32)31(29-23)17-10-13-30(14-11-17)25-27-12-9-22(26)28-25/h3-4,7-9,12,15,17-19H,5-6,10-11,13-14H2,1-2H3,(H2,26,27,28)/t18-,19+/m0/s1.
What are the key properties of (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 462.55 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-2-[1-(4-aminopyrimidin-2-yl)piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 155517261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).