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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Related Compounds

US10059713, Example 296
CID 118610526
US10059713, Example 211
CID 118610608
US10059713, Example 272
CID 118610707
US10059713, Example 273
CID 118610737
US10059713, Example 194
CID 118610741
US10059713, Example 33
CID 118615526
US10059713, Example 36
CID 118615530
US10059713, Example 274
CID 118615634
US10059713, Example 259
CID 118615800
US10059713, Example 254
CID 129187061
US10059713, Example 260
CID 129187081
US10059713, Example 171
CID 129187111

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).