N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide

C16H16F2N4O3S — CID 160638623

IUPACN-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide
SMILESCC[C@@H](C)NC1=NCc2nc(Oc3ccc(F)cc3F)ncc21.O=S=O
InChIInChI=1S/C16H16F2N4O.O2S/c1-3-9(2)21-15-11-7-20-16(22-13(11)8-19-15)23-14-5-4-10(17)6-12(14)18;1-3-2/h4-7,9H,3,8H2,1-2H3,(H,19,21);/t9-;/m1./s1
InChIKeyRIWIIJPHDUMXNK-SBSPUUFOSA-N
MW382.39 g/mol
LogP2.53
Rot. Bonds4

About N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide

N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide (PubChem CID 160638623) has the molecular formula C16H16F2N4O3S and a molecular weight of 382.39 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide
PubChem CID160638623
Molecular FormulaC16H16F2N4O3S
Molecular Weight382.39 g/mol
Exact Mass382.09
IUPAC NameN-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide
SMILESCC[C@@H](C)NC1=NCc2nc(Oc3ccc(F)cc3F)ncc21.O=S=O
InChIInChI=1S/C16H16F2N4O.O2S/c1-3-9(2)21-15-11-7-20-16(22-13(11)8-19-15)23-14-5-4-10(17)6-12(14)18;1-3-2/h4-7,9H,3,8H2,1-2H3,(H,19,21);/t9-;/m1./s1
InChIKeyRIWIIJPHDUMXNK-SBSPUUFOSA-N
XLogP2.53
TPSA93.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[2,4-bis(2,4-difluorophenoxy)pyrimidin-5-yl]-3-methylbutan-2-one
CID 91268877
2-(2,4-difluorophenoxy)pyrimidin-4-amine
CID 116797635
2-[[(2R)-butan-2-yl]amino]-6-(2,4-difluorophenoxy)-8-[(2R)-2-hydroxypropyl]pyrido[2,3-d]pyrimidin-7-one
CID 11384150
2-[[3-chloro-4-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]phenyl]methylamino]propan-1-ol
CID 59834308
N-[(2S)-butan-2-yl]-1-[(2,4-difluorophenoxy)methyl]pyrazole-3-carboxamide
CID 39891451
1-[3-(butan-2-ylamino)-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159202
1-[3-[[(2S)-butan-2-yl]amino]-2-[4-(2,4-difluorophenoxy)piperidin-1-yl]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]ethanone
CID 118159206
6-(2,4-difluorophenoxy)-2-[[(2S)-1-hydroxypropan-2-yl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 59681430
N-[6-(2,4-difluorophenoxy)-2H-pyrazolo[3,4-d]pyrimidin-3-yl]cyclopropanecarboxamide
CID 91157139
(1R)-1-[5-(2,4-difluorophenoxy)-2-pyridinyl]propan-1-ol
CID 103939049
N-[[2-(2,4-difluorophenoxy)-3-pyridinyl]methyl]-2-hydroxypropanamide
CID 56738262
6-(2,4-difluorophenoxy)-N-(2-methylsulfonylethyl)-1H-pyrazolo[3,4-d]pyrimidin-3-amine
CID 54580691

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide?
The IUPAC name of N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide (CID 160638623) is N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide?
The canonical SMILES for N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide is CC[C@@H](C)NC1=NCc2nc(Oc3ccc(F)cc3F)ncc21.O=S=O.
What is the InChIKey of N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide?
The InChIKey is RIWIIJPHDUMXNK-SBSPUUFOSA-N. The full InChI is InChI=1S/C16H16F2N4O.O2S/c1-3-9(2)21-15-11-7-20-16(22-13(11)8-19-15)23-14-5-4-10(17)6-12(14)18;1-3-2/h4-7,9H,3,8H2,1-2H3,(H,19,21);/t9-;/m1./s1.
What are the key properties of N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide?
N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide has a molecular weight of 382.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-2-(2,4-difluorophenoxy)-7H-pyrrolo[3,4-d]pyrimidin-5-amine;sulfur dioxide is sourced from PubChem (CID 160638623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).