4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde

C22H23N5O3 — CID 167462485

IUPAC4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde
SMILESC=O.Cc1ncc(N)c(N(C)c2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)n1
InChIInChI=1S/C21H21N5O2.CH2O/c1-13-23-11-15(22)20(25-13)26(2)14-6-7-18(24-10-14)28-17-5-3-4-16-19(17)21(8-9-21)12-27-16;1-2/h3-7,10-11H,8-9,12,22H2,1-2H3;1H2
InChIKeyCWFVWLGBMYUHQW-UHFFFAOYSA-N
MW405.46 g/mol
LogP3.56
Rot. Bonds4

About 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde

4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde (PubChem CID 167462485) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde.

Molecular Properties

Compound Name4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde
PubChem CID167462485
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC Name4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde
SMILESC=O.Cc1ncc(N)c(N(C)c2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)n1
InChIInChI=1S/C21H21N5O2.CH2O/c1-13-23-11-15(22)20(25-13)26(2)14-6-7-18(24-10-14)28-17-5-3-4-16-19(17)21(8-9-21)12-27-16;1-2/h3-7,10-11H,8-9,12,22H2,1-2H3;1H2
InChIKeyCWFVWLGBMYUHQW-UHFFFAOYSA-N
XLogP3.56
TPSA103.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-N,4-dimethyl-2-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyridine-2,3-diamine;formaldehyde
CID 167462472
5-methyl-2-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine
CID 166804417
3-N-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-1H-pyrrole-2,3-diamine
CID 167462398
4-methyl-2-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyridine-2,3-diamine
CID 167462490
iron;1-methyl-3-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrazole-3,4-diamine
CID 175845402
1-methyl-3-N-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)pyrazole-3,4-diamine
CID 167462466
9-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)-7,8-dihydropurine
CID 175893549
2-nitro-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyridine
CID 145332594
N-(1-methyl-4-nitropyrazol-3-yl)-5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-amine
CID 167462480
(5R)-5-ethyl-5-methyl-3-(5-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxypyrazin-2-yl)imidazolidine-2,4-dione
CID 146486754
3-[6-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]-3-pyridinyl]-5,5-dimethylimidazolidine-2,4-dione
CID 57410331
2-[(3,3-dimethyl-2H-1-benzofuran-4-yl)oxy]pyrimidin-5-amine
CID 67958523

Frequently Asked Questions

What is the IUPAC name of 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde?
The IUPAC name of 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde (CID 167462485) is 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde.
What is the SMILES notation for 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde?
The canonical SMILES for 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde is C=O.Cc1ncc(N)c(N(C)c2ccc(Oc3cccc4c3C3(CC3)CO4)nc2)n1.
What is the InChIKey of 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde?
The InChIKey is CWFVWLGBMYUHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2.CH2O/c1-13-23-11-15(22)20(25-13)26(2)14-6-7-18(24-10-14)28-17-5-3-4-16-19(17)21(8-9-21)12-27-16;1-2/h3-7,10-11H,8-9,12,22H2,1-2H3;1H2.
What are the key properties of 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde?
4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde has a molecular weight of 405.46 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,2-dimethyl-4-N-(6-spiro[2H-1-benzofuran-3,1'-cyclopropane]-4-yloxy-3-pyridinyl)pyrimidine-4,5-diamine;formaldehyde is sourced from PubChem (CID 167462485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).