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

C19H20F2N4O3S — CID 129187061

IUPAC7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC2CCC(F)(F)CC2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C19H20F2N4O3S/c1-11-23-14-15(18(24-11)28-12-7-9-19(20,21)10-8-12)25-17(22)16(14)29(26,27)13-5-3-2-4-6-13/h2-6,12,25H,7-10,22H2,1H3
InChIKeyYJPUSWBKVNNQNA-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.64
Rot. Bonds4

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

7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 129187061) has the molecular formula C19H20F2N4O3S and a molecular weight of 422.46 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID129187061
Molecular FormulaC19H20F2N4O3S
Molecular Weight422.46 g/mol
Exact Mass422.12
IUPAC Name7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESCc1nc(OC2CCC(F)(F)CC2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1
InChIInChI=1S/C19H20F2N4O3S/c1-11-23-14-15(18(24-11)28-12-7-9-19(20,21)10-8-12)25-17(22)16(14)29(26,27)13-5-3-2-4-6-13/h2-6,12,25H,7-10,22H2,1H3
InChIKeyYJPUSWBKVNNQNA-UHFFFAOYSA-N
XLogP3.64
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 129187061) is 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Cc1nc(OC2CCC(F)(F)CC2)c2[nH]c(N)c(S(=O)(=O)c3ccccc3)c2n1.
What is the InChIKey of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is YJPUSWBKVNNQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O3S/c1-11-23-14-15(18(24-11)28-12-7-9-19(20,21)10-8-12)25-17(22)16(14)29(26,27)13-5-3-2-4-6-13/h2-6,12,25H,7-10,22H2,1H3.
What are the key properties of 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 422.46 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-(4,4-difluorocyclohexyl)oxy-2-methyl-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 129187061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).