7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C18H22N4O3S — CID 118610569

IUPAC7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCCC(CC)Oc1nc(C)nc2c(S(=O)(=O)c3ccccc3)c(N)[nH]c12
InChIInChI=1S/C18H22N4O3S/c1-4-12(5-2)25-18-15-14(20-11(3)21-18)16(17(19)22-15)26(23,24)13-9-7-6-8-10-13/h6-10,12,22H,4-5,19H2,1-3H3
InChIKeyYEXBFHKMQZZHOI-UHFFFAOYSA-N
MW374.47 g/mol
LogP3.25
Rot. Bonds6

About 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 118610569) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID118610569
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCCC(CC)Oc1nc(C)nc2c(S(=O)(=O)c3ccccc3)c(N)[nH]c12
InChIInChI=1S/C18H22N4O3S/c1-4-12(5-2)25-18-15-14(20-11(3)21-18)16(17(19)22-15)26(23,24)13-9-7-6-8-10-13/h6-10,12,22H,4-5,19H2,1-3H3
InChIKeyYEXBFHKMQZZHOI-UHFFFAOYSA-N
XLogP3.25
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine with MolForge

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Related Compounds

US10059713, Example 282
CID 118610671
6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 134455335
6-[[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
CID 134455502
6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-(oxan-4-yloxy)pyridine-2-carbonitrile
CID 134455545
6-[[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-1H-imidazo[4,5-b]pyridin-5-yl]amino]-3-ethoxypyridine-2-carbonitrile
CID 134455548
3-ethoxy-6-[[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]amino]pyridine-2-carbonitrile
CID 134455549
US10059713, Example 296
CID 118610526
US10059713, Example 293
CID 118610532
US10059713, Example 211
CID 118610608
US10059713, Example 272
CID 118610707
US10059713, Example 273
CID 118610737
US10059713, Example 194
CID 118610741

Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 118610569) is 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine is CCC(CC)Oc1nc(C)nc2c(S(=O)(=O)c3ccccc3)c(N)[nH]c12.
What is the InChIKey of 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is YEXBFHKMQZZHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c1-4-12(5-2)25-18-15-14(20-11(3)21-18)16(17(19)22-15)26(23,24)13-9-7-6-8-10-13/h6-10,12,22H,4-5,19H2,1-3H3.
What are the key properties of 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 374.47 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-2-methyl-4-pentan-3-yloxy-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 118610569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).