7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine

C16H14F2N4O3S — CID 129187105

IUPAC7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OCC3CC3(F)F)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14F2N4O3S/c17-16(18)6-9(16)7-25-15-12-11(20-8-21-15)13(14(19)22-12)26(23,24)10-4-2-1-3-5-10/h1-5,8-9,22H,6-7,19H2
InChIKeyHNMSMTGDTYALID-UHFFFAOYSA-N
MW380.38 g/mol
LogP2.41
Rot. Bonds5

About 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine

7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine (PubChem CID 129187105) has the molecular formula C16H14F2N4O3S and a molecular weight of 380.38 g/mol. Its IUPAC name is 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.

Molecular Properties

Compound Name7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
PubChem CID129187105
Molecular FormulaC16H14F2N4O3S
Molecular Weight380.38 g/mol
Exact Mass380.08
IUPAC Name7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine
SMILESNc1[nH]c2c(OCC3CC3(F)F)ncnc2c1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H14F2N4O3S/c17-16(18)6-9(16)7-25-15-12-11(20-8-21-15)13(14(19)22-12)26(23,24)10-4-2-1-3-5-10/h1-5,8-9,22H,6-7,19H2
InChIKeyHNMSMTGDTYALID-UHFFFAOYSA-N
XLogP2.41
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.38
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The IUPAC name of 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine (CID 129187105) is 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine.
What is the SMILES notation for 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The canonical SMILES for 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine is Nc1[nH]c2c(OCC3CC3(F)F)ncnc2c1S(=O)(=O)c1ccccc1.
What is the InChIKey of 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
The InChIKey is HNMSMTGDTYALID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O3S/c17-16(18)6-9(16)7-25-15-12-11(20-8-21-15)13(14(19)22-12)26(23,24)10-4-2-1-3-5-10/h1-5,8-9,22H,6-7,19H2.
What are the key properties of 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine?
7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine has a molecular weight of 380.38 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(benzenesulfonyl)-4-[(2,2-difluorocyclopropyl)methoxy]-5H-pyrrolo[3,2-d]pyrimidin-6-amine is sourced from PubChem (CID 129187105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).