[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid

C21H21N5O3S2 — CID 166060928

IUPAC[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
SMILESCN(C)c1nc(NCc2ccc(NS(=O)(=O)O)cc2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H21N5O3S2/c1-26(2)21-23-19(22-12-14-8-10-16(11-9-14)25-31(27,28)29)18-17(13-30-20(18)24-21)15-6-4-3-5-7-15/h3-11,13,25H,12H2,1-2H3,(H,22,23,24)(H,27,28,29)
InChIKeyFWJYZKLGYPPZNM-UHFFFAOYSA-N
MW455.57 g/mol
LogP4.25
Rot. Bonds7

About [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid

[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid (PubChem CID 166060928) has the molecular formula C21H21N5O3S2 and a molecular weight of 455.57 g/mol. Its IUPAC name is [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
PubChem CID166060928
Molecular FormulaC21H21N5O3S2
Molecular Weight455.57 g/mol
Exact Mass455.11
IUPAC Name[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid
SMILESCN(C)c1nc(NCc2ccc(NS(=O)(=O)O)cc2)c2c(-c3ccccc3)csc2n1
InChIInChI=1S/C21H21N5O3S2/c1-26(2)21-23-19(22-12-14-8-10-16(11-9-14)25-31(27,28)29)18-17(13-30-20(18)24-21)15-6-4-3-5-7-15/h3-11,13,25H,12H2,1-2H3,(H,22,23,24)(H,27,28,29)
InChIKeyFWJYZKLGYPPZNM-UHFFFAOYSA-N
XLogP4.25
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.57
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[(5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166061008
N-[3-[[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]acetamide
CID 133279040
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]-N,N-dimethylacetamide
CID 133278807
5-[[(2-cyclopropyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]methyl]-N,N-dimethyl-1,2,4-oxadiazol-3-amine
CID 133487606
2-[[2-[(dimethylamino)methyl]-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]ethanol
CID 133278690
[4-[[(6-chloro-1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060886
2-(methoxymethyl)-5-phenyl-N-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 133278697
2-methyl-4-[[[2-(methylsulfanylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenol
CID 154872577
N-[(3-methylphenyl)methyl]-5-phenyl-2-pyridin-2-ylthieno[2,3-d]pyrimidin-4-amine
CID 166060910
[4-[[(1-methyl-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]phenyl]sulfamic acid
CID 166060851
N-benzyl-2-(morpholin-4-ylmethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 2481763
2-[(dimethylamino)methyl]-N-(2-methylsulfanylethyl)-5-phenylthieno[2,3-d]pyrimidin-4-amine
CID 133278781

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid?
The IUPAC name of [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid (CID 166060928) is [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid.
What is the SMILES notation for [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid?
The canonical SMILES for [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid is CN(C)c1nc(NCc2ccc(NS(=O)(=O)O)cc2)c2c(-c3ccccc3)csc2n1.
What is the InChIKey of [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid?
The InChIKey is FWJYZKLGYPPZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S2/c1-26(2)21-23-19(22-12-14-8-10-16(11-9-14)25-31(27,28)29)18-17(13-30-20(18)24-21)15-6-4-3-5-7-15/h3-11,13,25H,12H2,1-2H3,(H,22,23,24)(H,27,28,29).
What are the key properties of [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid?
[4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid has a molecular weight of 455.57 g/mol, XLogP of 4.25, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(dimethylamino)-5-phenylthieno[2,3-d]pyrimidin-4-yl]amino]methyl]phenyl]sulfamic acid is sourced from PubChem (CID 166060928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).