acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane

C23H26N6O3 — CID 143348206

IUPACacetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
SMILESCC.CC=O.c1cc(Nc2ccnc(Nc3ccc4c(c3)OCCO4)n2)c2cn[nH]c2c1
InChIInChI=1S/C19H16N6O2.C2H4O.C2H6/c1-2-14(13-11-21-25-15(13)3-1)23-18-6-7-20-19(24-18)22-12-4-5-16-17(10-12)27-9-8-26-16;1-2-3;1-2/h1-7,10-11H,8-9H2,(H,21,25)(H2,20,22,23,24);2H,1H3;1-2H3
InChIKeyZKPQUNUJENVYOU-UHFFFAOYSA-N
MW434.50 g/mol
LogP4.84
Rot. Bonds4

About acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane

acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane (PubChem CID 143348206) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane.

Molecular Properties

Compound Nameacetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
PubChem CID143348206
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Nameacetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane
SMILESCC.CC=O.c1cc(Nc2ccnc(Nc3ccc4c(c3)OCCO4)n2)c2cn[nH]c2c1
InChIInChI=1S/C19H16N6O2.C2H4O.C2H6/c1-2-14(13-11-21-25-15(13)3-1)23-18-6-7-20-19(24-18)22-12-4-5-16-17(10-12)27-9-8-26-16;1-2-3;1-2/h1-7,10-11H,8-9H2,(H,21,25)(H2,20,22,23,24);2H,1H3;1-2H3
InChIKeyZKPQUNUJENVYOU-UHFFFAOYSA-N
XLogP4.84
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-6-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-4H-1,4-benzoxazin-3-one
CID 126962194
5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
CID 126962213
2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 52948082
3-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]-N-propan-2-yloxybenzenesulfonamide
CID 126962219
4-N-(1H-indazol-4-yl)-2-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 126962220
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(3-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904653
4-N-(1H-indazol-4-yl)-2-N-[3-(2-methylpropylamino)sulfanylphenyl]pyrimidine-2,4-diamine
CID 143348184
4-chloro-N-(3,5-dimorpholin-4-ylphenyl)pyrimidin-2-amine;2-N-(3,5-dimorpholin-4-ylphenyl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 159370538
2-N-(2-tert-butylphenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112903369
2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(2-ethyl-6-methylphenyl)pyrimidine-2,4-diamine
CID 112903040
2-N-(4-bromophenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112904481
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906464

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane?
The IUPAC name of acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane (CID 143348206) is acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane.
What is the SMILES notation for acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane?
The canonical SMILES for acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane is CC.CC=O.c1cc(Nc2ccnc(Nc3ccc4c(c3)OCCO4)n2)c2cn[nH]c2c1.
What is the InChIKey of acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane?
The InChIKey is ZKPQUNUJENVYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N6O2.C2H4O.C2H6/c1-2-14(13-11-21-25-15(13)3-1)23-18-6-7-20-19(24-18)22-12-4-5-16-17(10-12)27-9-8-26-16;1-2-3;1-2/h1-7,10-11H,8-9H2,(H,21,25)(H2,20,22,23,24);2H,1H3;1-2H3.
What are the key properties of acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane?
acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane has a molecular weight of 434.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;ethane is sourced from PubChem (CID 143348206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).